(3S,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 757993
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(c2ccc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H22ClNO2/c1-19(23)10-11-21(13-18(19)22)12-14-2-4-15(5-3-14)16-6-8-17(20)9-7-16/h2-9,18,22-23H,10-13H2,1H3/t18-,19-/m0/s1
• InChIKey: HFJKZOLEEOUWKK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(4'-chlorobiphenyl-4-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.47981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.120391294
• LogD (pH = 7.4): 1.8515902
• Log P: 3.0742543
• 摩尔折射率: 94.0013 cm^3
• 极化性: 38.07161 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.38
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3