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

• ChemBase编号: 514974
• 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)NCc2ncccc2)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)NCc1ccccn1)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)9-20-10-13(7-14(11-20)17(22)23)16(21)19-8-15-5-3-4-6-18-15/h3-6,12-14H,7-11H2,1-2H3,(H,19,21)(H,22,23)/t13-,14+/m1/s1
• InChIKey: PMAGPCLGKZGWOJ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9241061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7140752
• LogD (pH = 7.4): -1.6845438
• Log P: -1.6848065
• 摩尔折射率: 86.6985 cm^3
• 极化性: 34.056904 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