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

• ChemBase编号: 320961
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c25-20(23-13-19-8-4-5-10-22-19)17-12-18(21(26)27)15-24(14-17)11-9-16-6-2-1-3-7-16/h1-8,10,17-18H,9,11-15H2,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: DNWVSQAQESMYTI-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.968929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94268596
• LogD (pH = 7.4): -0.9166302
• Log P: -0.9161214
• 摩尔折射率: 102.3219 cm^3
• 极化性: 39.878304 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.58
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7