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

• ChemBase编号: 438653
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c24-19(22-11-16-7-4-8-21-10-16)17-9-18(20(25)26)14-23(13-17)12-15-5-2-1-3-6-15/h1-8,10,17-18H,9,11-14H2,(H,22,24)(H,25,26)/t17-,18+/m1/s1
• InChIKey: ZSBYKEMMSCPOHX-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.295076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3517466
• LogD (pH = 7.4): -1.2881284
• Log P: -1.2876319
• 摩尔折射率: 98.0891 cm^3
• 极化性: 38.11126 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: 0.76
• LOG S: -1.13
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6