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

• ChemBase编号: 441875
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C(=O)(N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H20N4O4/c1-26-17-12(5-4-9-20-17)18(25)22-10-7-13(15(23)11-22)21-16(24)14-6-2-3-8-19-14/h2-6,8-9,13,15,23H,7,10-11H2,1H3,(H,21,24)/t13-,15-/m1/s1
• InChIKey: YVHXIPPMBRGIBZ-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14764665
• LogD (pH = 7.4): -0.14756697
• Log P: -0.14756587
• 摩尔折射率: 93.6139 cm^3
• 极化性: 35.495052 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.41
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4