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

• ChemBase编号: 414797
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C28H36N4O4/c1-36-25-10-6-5-7-20(25)17-30-13-15-31(16-14-30)28(35)24-19-32(22-8-3-2-4-9-22)18-23(26(24)33)27(34)29-21-11-12-21/h5-7,10,18-19,21-22H,2-4,8-9,11-17H2,1H3,(H,29,34)
• InChIKey: PIZLLRWHUJMLMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.163525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.06482
• LogD (pH = 7.4): 2.5554214
• Log P: 2.5671852
• 摩尔折射率: 138.7455 cm^3
• 极化性: 53.27845 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.18
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6