N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 669888
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H24N2O3/c1-11-9-12(2)18(3)15(20)13(11)14(19)17-10-16(21)7-5-4-6-8-16/h9,21H,4-8,10H2,1-3H3,(H,17,19)
• InChIKey: QKRMCIBEXGGZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.356897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7228853
• LogD (pH = 7.4): 0.72288567
• Log P: 0.7228857
• 摩尔折射率: 83.0324 cm^3
• 极化性: 31.307533 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3