Chemical : (1-Methylpiperidin-4-yl)methyl (1-hydroxycyclohexyl)(phenyl)acetate
Casrn : 101564-13-0 |
MolName : (1-Methylpiperidin-4-yl)methyl (1-hydroxycyclohexyl)(phenyl)acetate |
MolecularFormula : C21H31NO3 |
Smiles : CN1CCC(COC(C(C2(CCCCC2)O)c2ccccc2)=O)CC1 |
InChI : InChI=1S/C21H31NO3/c1-22-14-10-17(11-15-22)16-25-20(23)19(18-8-4-2-5-9-18)21(24)12-6-3-7-13-21/h2,4-5,8-9,17,19,24H,3,6-7,10-16H2,1H3/t19-/m1/s1 |
InChIK : BDEINROOCIBWNG-LJQANCHMSA-N |
CanonicalSyTyLFy : 6c3677092aaf3671 |
TotalMolweight : 345.481 |
Molweight : 345.481 |
MonoisotopicMass : 345.230394 |
CLogP : 3.2147 |
CLogS : -3.205 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 275.93 |
Relative PSA : 0.14384 |
PolarSurfaceArea : 49.77 |
Druglikeness : 2.1336 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.43618 |
Molecular Complexity : 0.74499 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 17 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
2 Click to Load Molecule - (1-Methylpiperidin-4-yl)methyl (1-hydroxycyclohexyl)(phenyl)acetate
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