(3S,5R)-1-(3-hydroxypyridine-2-carbonyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 522645
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: N1(C(=O)c2ncccc2O)C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1ncccc1O)C(=O)O
• InChI: InChI=1S/C19H20N4O5/c1-11-4-5-14(8-21-11)22-17(25)12-7-13(19(27)28)10-23(9-12)18(26)16-15(24)3-2-6-20-16/h2-6,8,12-13,24H,7,9-10H2,1H3,(H,22,25)(H,27,28)/t12-,13+/m1/s1
• InChIKey: FCRNKWYJZUOUJU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(3-hydroxypyridine-2-carbonyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(3-hydroxypyridine-2-carbonyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(3-hydroxy-2-pyridinyl)carbonyl]-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4558089
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1809392
• LogD (pH = 7.4): -2.803507
• Log P: -0.6356124
• 摩尔折射率: 99.4075 cm^3
• 极化性: 37.32903 Å^3
• 极化表面积: 132.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.5
• 极化表面积: 132.72 Å^2
• 可自由旋转的化学键: 4