(3S,5S)-1-[(4-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 361802
• 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)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(cc2)C)C[C@H](C1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-15-2-4-17(5-3-15)12-24-13-18(10-19(14-24)21(26)27)20(25)23-11-16-6-8-22-9-7-16/h2-9,18-19H,10-14H2,1H3,(H,23,25)(H,26,27)/t18-,19-/m0/s1
• InChIKey: QYHAAWGCHATTDC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(4-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(4-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(4-methylbenzyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2447546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87682354
• LogD (pH = 7.4): -0.7752841
• Log P: -0.7756609
• 摩尔折射率: 103.1303 cm^3
• 极化性: 39.87416 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