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

• ChemBase编号: 564969
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(C(=O)c2n[nH]cc2)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)c1cc[nH]n1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C17H19N5O4/c23-15(19-8-11-1-4-18-5-2-11)12-7-13(17(25)26)10-22(9-12)16(24)14-3-6-20-21-14/h1-6,12-13H,7-10H2,(H,19,23)(H,20,21)(H,25,26)/t12-,13+/m1/s1
• InChIKey: RYJBEVPBMXWHLZ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6651397
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0782022
• LogD (pH = 7.4): -3.639181
• Log P: -1.522098
• 摩尔折射率: 91.7336 cm^3
• 极化性: 34.52098 Å^3
• 极化表面积: 128.28 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: 3
• Log P: -2.77
• LOG S: 0.45
• 极化表面积: 128.28 Å^2
• 可自由旋转的化学键: 5