Chemical : (1-Methylpiperidin-4-yl)methyl 2-hydroxy-2-phenylpent-3-ynoate--hydrogen chloride (1/1)
Casrn : 92956-06-4 |
MolName : (1-Methylpiperidin-4-yl)methyl 2-hydroxy-2-phenylpent-3-ynoate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C18H23NO3 |
Smiles : CC#CC(C(OCC1CCN(C)CC1)=O)(c1ccccc1)O.Cl |
InChI : InChI=1S/C18H23NO3.ClH/c1-3-11-18(21,16-7-5-4-6-8-16)17(20)22-14-15-9-12-19(2)13-10-15;/h4-8,15,21H,9-10,12-14H2,1-2H3;1H/t18-;/m1./s1 |
InChIK : UJUVWGIKJDOTSI-GMUIIQOCSA-N |
CanonicalSyTyLFy : 29102292e0242ab5 |
TotalMolweight : 337.846 |
Molweight : 301.385 |
MonoisotopicMass : 301.167794 |
CLogP : 2.3239 |
CLogS : -4.013 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 250.19 |
Relative PSA : 0.15864 |
PolarSurfaceArea : 49.77 |
Druglikeness : 3.3613 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.48944 |
Molecular Complexity : 0.70075 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
2 Click to Load Molecule - (1-Methylpiperidin-4-yl)methyl 2-hydroxy-2-phenylpent-3-ynoate--hydrogen chloride (1/1)
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