(3S,5R)-1-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 376789
• 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)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)9-20-10-14(7-15(11-20)17(22)23)16(21)19-8-13-3-5-18-6-4-13/h3-6,12,14-15H,7-11H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: SQGJREHFOHVRGS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-isobutyl-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3693469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8716573
• LogD (pH = 7.4): -1.7670424
• Log P: -1.7674016
• 摩尔折射率: 87.2207 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -0.77
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6