N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 619228
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C16H25N3O2/c1-12-9-13(10-14(20)18-12)15(21)17-11-16(19(2)3)7-5-4-6-8-16/h9-10H,4-8,11H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: HMYBNWNEUSJRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.981067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.565215
• LogD (pH = 7.4): -1.2580098
• Log P: 0.6584349
• 摩尔折射率: 85.5054 cm^3
• 极化性: 32.202335 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.91
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4