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

• ChemBase编号: 457906
• 分子式: C29H42N4O3
• 平均质量: 494.66878
• 单一同位素质量: 494.32569122
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCCC)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1(CCCCC1)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C29H42N4O3/c1-2-3-16-32(21-24-10-6-4-7-11-24)22-25-12-13-26(28(35)31-25)27(34)30-23-29(14-8-5-9-15-29)33-17-19-36-20-18-33/h4,6-7,10-13H,2-3,5,8-9,14-23H2,1H3,(H,30,34)(H,31,35)
• InChIKey: QYONBIIQYSUHJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1476715
• LogD (pH = 7.4): 2.2353175
• Log P: 3.3440397
• 摩尔折射率: 146.4117 cm^3
• 极化性: 56.178814 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.36
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 9