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

• ChemBase编号: 862470
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)CCCC
• Canonical SMILES: CCCCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H25N3O3/c1-2-3-8-20-11-14(9-15(12-20)17(22)23)16(21)19-10-13-4-6-18-7-5-13/h4-7,14-15H,2-3,8-12H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: HLOWZVOTGHKJFJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.37272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7920895
• LogD (pH = 7.4): -1.6875547
• Log P: -1.6884505
• 摩尔折射率: 87.3501 cm^3
• 极化性: 34.055824 Å^3
• 极化表面积: 82.53 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: 0.82
• LOG S: -0.93
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7