(3S,5R)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 727148
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC(C)(C)C
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)CC(C)(C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-18(2,3)11-21-9-12(8-13(10-21)17(23)24)16(22)20-15-6-4-14(19)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,22)(H,23,24)/t12-,13+/m1/s1
• InChIKey: FJNXXEPNNGMPLV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2,2-dimethylpropyl)-5-{[(4-fluorophenyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3834677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2637658
• LogD (pH = 7.4): 0.26553997
• Log P: 0.26605818
• 摩尔折射率: 90.9379 cm^3
• 极化性: 34.625835 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.87
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5