N-[(3R,4R)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 848406
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: C(=O)(N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)c1ncccc1O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H18N4O4/c22-13-4-2-7-19-15(13)17(25)21-8-5-12(14(23)10-21)20-16(24)11-3-1-6-18-9-11/h1-4,6-7,9,12,14,22-23H,5,8,10H2,(H,20,24)/t12-,14-/m1/s1
• InChIKey: GAAOBPWAXDIYHC-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 7.5212555
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.24714598
• LogD (pH = 7.4): -0.47546965
• Log P: -0.23791745
• 摩尔折射率: 88.8181 cm^3
• 极化性: 33.59438 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.62
• LOG S: -2.48
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3