3-[(3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase ID: 557728
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-13-11-15(19)6-7-16(13)18(23)21-9-8-17(20(2)3)14(12-21)5-4-10-22/h6-7,11,14,17,22H,4-5,8-10,12H2,1-3H3/t14-,17+/m1/s1
• InChIKey: KMYQDRBLDJPNEA-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(4-chloro-2-methylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.106211
• LogD (pH = 7.4): -0.14406942
• Log P: 2.3472927
• Molar Refractivity: 95.774 cm^3
• Polarizability: 36.629395 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.99
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5