6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 430875
• 分子式: C24H38N4O5
• 平均质量: 462.58232
• 单一同位素质量: 462.28422034
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1OCCOC1)C)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1(CCCCC1)N1CCOCC1)CC1COCCO1
• InChI: InChI=1S/C24H38N4O5/c1-27(16-20-17-32-13-14-33-20)15-19-5-6-21(23(30)26-19)22(29)25-18-24(7-3-2-4-8-24)28-9-11-31-12-10-28/h5-6,20H,2-4,7-18H2,1H3,(H,25,29)(H,26,30)
• InChIKey: XLGFWYUWKOPKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.170786
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4893565
• LogD (pH = 7.4): -0.3558923
• Log P: 0.20222214
• 摩尔折射率: 127.7137 cm^3
• 极化性: 49.11365 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.66
• LOG S: -0.99
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 8