N-[(3R,4R)-3-hydroxy-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 562869
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3cnccc3)CC2)O)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H19N3O5/c1-11-7-13(22)8-16(26-11)18(25)21-6-4-14(15(23)10-21)20-17(24)12-3-2-5-19-9-12/h2-3,5,7-9,14-15,23H,4,6,10H2,1H3,(H,20,24)/t14-,15-/m1/s1
• InChIKey: ZXODONGVYJZWBP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.729388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9675562
• LogD (pH = 7.4): -0.96254456
• Log P: -0.96248
• 摩尔折射率: 95.1118 cm^3
• 极化性: 35.108845 Å^3
• 极化表面积: 108.83 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: 2
• Log P: -1.47
• LOG S: -1.86
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 3