(3S,5R)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 558261
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(c2ncccn2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ccncc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)c1ncccn1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C17H19N5O3/c23-15(21-9-12-2-6-18-7-3-12)13-8-14(16(24)25)11-22(10-13)17-19-4-1-5-20-17/h1-7,13-14H,8-11H2,(H,21,23)(H,24,25)/t13-,14+/m1/s1
• InChIKey: VJBATMSWAKNEMH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-(pyrimidin-2-yl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-pyridinylmethyl)amino]carbonyl}-1-(2-pyrimidinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8662262
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2149278
• LogD (pH = 7.4): -2.7681708
• Log P: -0.913632
• 摩尔折射率: 90.5853 cm^3
• 极化性: 34.156895 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -1.67
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5