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

• ChemBase编号: 378654
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1c(C)cccc1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1ccccc1C)NCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-15-6-2-3-7-16(15)12-24-13-17(10-18(14-24)21(26)27)20(25)23-11-19-8-4-5-9-22-19/h2-9,17-18H,10-14H2,1H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: RKMGHYYDXPMAPM-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9850516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71776104
• LogD (pH = 7.4): -0.69198436
• Log P: -0.6913673
• 摩尔折射率: 102.6081 cm^3
• 极化性: 39.87551 Å^3
• 极化表面积: 82.53 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: 1.22
• LOG S: -1.62
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6