1-cyclohexyl-5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 324726
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1OC)C1CCCCC1
• InChI: InChI=1S/C26H34N4O4/c1-27-25(32)21-17-30(20-9-4-3-5-10-20)18-22(24(21)31)26(33)29-14-12-28(13-15-29)16-19-8-6-7-11-23(19)34-2/h6-8,11,17-18,20H,3-5,9-10,12-16H2,1-2H3,(H,27,32)
• InChIKey: DPEIEHUGBQXWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-cyclohexyl-5-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5992554
• LogD (pH = 7.4): 2.0898569
• Log P: 2.1016207
• 摩尔折射率: 131.5343 cm^3
• 极化性: 50.32494 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.38
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5