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

• ChemBase编号: 616786
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)C2CC2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)C1CC1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C17H21N3O4/c21-15(19-8-11-3-5-18-6-4-11)13-7-14(17(23)24)10-20(9-13)16(22)12-1-2-12/h3-6,12-14H,1-2,7-10H2,(H,19,21)(H,23,24)/t13-,14+/m1/s1
• InChIKey: QUOQBIDRNQJSIK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9670455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6794908
• LogD (pH = 7.4): -3.29394
• Log P: -1.3775654
• 摩尔折射率: 85.1469 cm^3
• 极化性: 33.07169 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -0.76
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5