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

• ChemBase编号: 850949
• 分子式: C20H19FN2O5
• 平均质量: 386.3736632
• 单一同位素质量: 386.12779994
• SMILES: N1(C(=O)c2c(O)cccc2)C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1ccccc1O)C(=O)O
• InChI: InChI=1S/C20H19FN2O5/c21-14-5-7-15(8-6-14)22-18(25)12-9-13(20(27)28)11-23(10-12)19(26)16-3-1-2-4-17(16)24/h1-8,12-13,24H,9-11H2,(H,22,25)(H,27,28)/t12-,13+/m1/s1
• InChIKey: WXHFSBJGWFCAIF-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7120419
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0142759
• LogD (pH = 7.4): -0.5650102
• Log P: 2.802347
• 摩尔折射率: 99.7182 cm^3
• 极化性: 37.01969 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.77
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4