(3S,5R)-1-(2-phenylacetyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 725706
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C(=O)Cc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C21H23N3O4/c25-19(10-15-6-2-1-3-7-15)24-13-16(11-17(14-24)21(27)28)20(26)23-12-18-8-4-5-9-22-18/h1-9,16-17H,10-14H2,(H,23,26)(H,27,28)/t16-,17+/m1/s1
• InChIKey: WVJSBUDUSWENHF-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7714899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6396232
• LogD (pH = 7.4): -2.281065
• Log P: 0.22356594
• 摩尔折射率: 101.9474 cm^3
• 极化性: 39.659805 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.28
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6