Chemical : (1-methyl-4,4-diphenylpiperidin-3-yl) acetate
Casrn : 7507-78-0 |
MolName : (1-methyl-4,4-diphenylpiperidin-3-yl) acetate |
MolecularFormula : C20H23NO2 |
Smiles : CC(OC(CN(C)CC1)C1(c1ccccc1)c1ccccc1)=O |
InChI : InChI=1S/C20H23NO2/c1-16(22)23-19-15-21(2)14-13-20(19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3/t19-/m0/s1 |
InChIK : FVDWCPQTNQWWLB-IBGZPJMESA-N |
CanonicalSyTyLFy : 215fab2c31832a1 |
TotalMolweight : 309.408 |
Molweight : 309.408 |
MonoisotopicMass : 309.172879 |
CLogP : 3.3618 |
CLogS : -2.409 |
H Acceptors : 3 |
TotalSurfaceArea : 246.28 |
Relative PSA : 0.10797 |
PolarSurfaceArea : 29.54 |
Druglikeness : 5.1456 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.3913 |
Molecula Flexibility : 0.38076 |
Molecular Complexity : 0.76723 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |