(3S,5R)-5-(cyclopropylcarbamoyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 338791
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-27-17-5-3-2-4-13(17)6-9-18(23)22-11-14(10-15(12-22)20(25)26)19(24)21-16-7-8-16/h2-5,14-16H,6-12H2,1H3,(H,21,24)(H,25,26)/t14-,15+/m1/s1
• InChIKey: CUKXVEGOVXYILK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.039758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44308642
• LogD (pH = 7.4): -2.1075575
• Log P: 1.028269
• 摩尔折射率: 98.2893 cm^3
• 极化性: 38.311287 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.64
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7