(3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 529350
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(N1C[C@H]([C@H](CN(C)C)CC1)O)Nc1cc(c2ccc(cc2)Cl)ccc1
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)C(=O)Nc1cccc(c1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H26ClN3O2/c1-24(2)13-17-10-11-25(14-20(17)26)21(27)23-19-5-3-4-16(12-19)15-6-8-18(22)9-7-15/h3-9,12,17,20,26H,10-11,13-14H2,1-2H3,(H,23,27)/t17-,20+/m0/s1
• InChIKey: OWFARCLJPMMEBW-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• 别名: (3S*,4S*)-N-(4'-chlorobiphenyl-3-yl)-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.242021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2210265
• LogD (pH = 7.4): 1.3192607
• Log P: 3.0300927
• 摩尔折射率: 110.8639 cm^3
• 极化性: 43.457016 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.22
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4