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

• ChemBase编号: 856724
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CC1CC1
• Canonical SMILES: O=C([C@H]1CN(CC2CC2)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C17H23N3O3/c21-16(19-8-15-3-1-2-6-18-15)13-7-14(17(22)23)11-20(10-13)9-12-4-5-12/h1-3,6,12-14H,4-5,7-11H2,(H,19,21)(H,22,23)/t13-,14+/m1/s1
• InChIKey: BDEFXPQQDKRFIB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1388717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1621335
• LogD (pH = 7.4): -2.1482935
• Log P: -2.148095
• 摩尔折射率: 84.8963 cm^3
• 极化性: 33.33592 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: 0.12
• LOG S: -1.63
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6