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

• ChemBase ID: 471129
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: N1(C(=O)c2ccc(c3c(C)cccc3)cc2)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(cc1)c1ccccc1C
• InChI: InChI=1S/C24H32N2O2/c1-18-7-4-5-9-22(18)19-10-12-20(13-11-19)24(28)26-15-14-23(25(2)3)21(17-26)8-6-16-27/h4-5,7,9-13,21,23,27H,6,8,14-17H2,1-3H3/t21-,23+/m1/s1
• InChIKey: REVHQRSLIMJEEG-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylphenyl)benzoyl]piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylphenyl)benzoyl]piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2'-methylbiphenyl-4-yl)carbonyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.063030235
• LogD (pH = 7.4): 0.8991113
• Log P: 3.3904734
• Molar Refractivity: 116.1054 cm^3
• Polarizability: 45.754562 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -4.05
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6