6-methyl-2-oxo-N-[(1r,4r)-4-methoxycyclohexyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 329649
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(C(=O)N[C@H]2CC[C@@H](CC2)OC)cc(=O)[nH]c(c1)C
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C14H20N2O3/c1-9-7-10(8-13(17)15-9)14(18)16-11-3-5-12(19-2)6-4-11/h7-8,11-12H,3-6H2,1-2H3,(H,15,17)(H,16,18)/t11-,12-
• InChIKey: HDCLFLHFRAWHJT-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[(1r,4r)-4-methoxycyclohexyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-[(1r,4r)-4-methoxycyclohexyl]-1H-pyridine-4-carboxamide
• 别名: N-(trans-4-methoxycyclohexyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.967009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12639797
• LogD (pH = 7.4): 0.12629616
• Log P: 0.12640044
• 摩尔折射率: 74.0174 cm^3
• 极化性: 27.706339 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.29
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3