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

• ChemBase编号: 730112
• 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(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)OC)C1CCCCC1
• InChI: InChI=1S/C26H34N4O4/c1-27-25(32)22-17-30(20-8-4-3-5-9-20)18-23(24(22)31)26(33)29-13-11-28(12-14-29)16-19-7-6-10-21(15-19)34-2/h6-7,10,15,17-18,20H,3-5,8-9,11-14,16H2,1-2H3,(H,27,32)
• InChIKey: VSAJSMNSFCMIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-cyclohexyl-5-{[4-(3-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): 1.5016403
• LogD (pH = 7.4): 2.0856066
• Log P: 2.1016207
• 摩尔折射率: 131.5343 cm^3
• 极化性: 50.324734 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: -4.22
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5