1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 506421
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-20-13-15(5-6-16(20)22)17(23)19-14-18(7-3-2-4-8-18)21-9-11-24-12-10-21/h5-6,13H,2-4,7-12,14H2,1H3,(H,19,23)
• InChIKey: WTAVXMJYEGGIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.599373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3153802
• LogD (pH = 7.4): 0.29542035
• Log P: 0.6155086
• 摩尔折射率: 93.6575 cm^3
• 极化性: 35.860207 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.98
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4