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

• ChemBase编号: 631858
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C[C@H](C(=O)NCc2cnccc2)C[C@@H](C1)C(=O)O)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C16H21N3O4/c1-2-14(20)19-9-12(6-13(10-19)16(22)23)15(21)18-8-11-4-3-5-17-7-11/h3-5,7,12-13H,2,6,8-10H2,1H3,(H,18,21)(H,22,23)/t12-,13+/m1/s1
• InChIKey: UCBHQLXFQGFLRA-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9731116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7631427
• LogD (pH = 7.4): -3.402387
• Log P: -1.200421
• 摩尔折射率: 82.3746 cm^3
• 极化性: 31.955671 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: -0.84
• LOG S: -0.82
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5