(3S,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 445956
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(N2C[C@@H](C(=O)O)C[C@@H](C(=O)NCc3cnccc3)C2)nc(cc(n1)C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)c1nc(C)cc(n1)C)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-12-6-13(2)23-19(22-12)24-10-15(7-16(11-24)18(26)27)17(25)21-9-14-4-3-5-20-8-14/h3-6,8,15-16H,7,9-11H2,1-2H3,(H,21,25)(H,26,27)/t15-,16+/m1/s1
• InChIKey: RLCYOWKXMQUCJU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(4,6-dimethyl-2-pyrimidinyl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7487192
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0124999
• LogD (pH = 7.4): -2.4989212
• Log P: -0.83582264
• 摩尔折射率: 99.7683 cm^3
• 极化性: 37.670933 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: 0.89
• LOG S: -1.35
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5