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

• ChemBase编号: 846459
• 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(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C28H36N4O4/c1-36-23-9-5-6-20(16-23)17-30-12-14-31(15-13-30)28(35)25-19-32(22-7-3-2-4-8-22)18-24(26(25)33)27(34)29-21-10-11-21/h5-6,9,16,18-19,21-22H,2-4,7-8,10-15,17H2,1H3,(H,29,34)
• InChIKey: MRLZJCXEIIYFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-cyclopropyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-cyclopropyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-5-{[4-(3-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): 1.9672048
• LogD (pH = 7.4): 2.551171
• Log P: 2.5671852
• 摩尔折射率: 138.7455 cm^3
• 极化性: 53.27824 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: -5.02
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6