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

• ChemBase编号: 443596
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)c2cc(ccc2)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H23N3O4/c1-14-5-4-6-15(9-14)20(26)24-12-16(10-17(13-24)21(27)28)19(25)23-11-18-7-2-3-8-22-18/h2-9,16-17H,10-13H2,1H3,(H,23,25)(H,27,28)/t16-,17-/m0/s1
• InChIKey: MXVDTXKRUALUOS-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7253957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17847076
• LogD (pH = 7.4): -1.7903006
• Log P: 0.71919054
• 摩尔折射率: 102.9372 cm^3
• 极化性: 39.373737 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -1.82
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5