(3S,5R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 366870
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H](C(=O)NCc2cnccc2)C[C@H](C(=O)O)C1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1c(C)n[nH]c1C)NCc1cccnc1
• InChI: InChI=1S/C19H25N5O3/c1-12-17(13(2)23-22-12)11-24-9-15(6-16(10-24)19(26)27)18(25)21-8-14-4-3-5-20-7-14/h3-5,7,15-16H,6,8-11H2,1-2H3,(H,21,25)(H,22,23)(H,26,27)/t15-,16+/m1/s1
• InChIKey: UHHGQEJZWFYZFK-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.216515
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7158606
• LogD (pH = 7.4): -2.6567428
• Log P: -2.6535182
• 摩尔折射率: 101.5177 cm^3
• 极化性: 38.476894 Å^3
• 极化表面积: 111.21 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: 6
• 质子供体: 3
• Log P: -0.22
• LOG S: -1.73
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6