N-cyclopentyl-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 533184
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H36N4O4/c1-19(2)16-29-17-21(26(33)28-20-8-4-5-9-20)25(32)22(18-29)27(34)31-14-12-30(13-15-31)23-10-6-7-11-24(23)35-3/h6-7,10-11,17-20H,4-5,8-9,12-16H2,1-3H3,(H,28,33)
• InChIKey: CBXZELVXAMZBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.224679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.067773
• LogD (pH = 7.4): 3.0679994
• Log P: 3.0680022
• 摩尔折射率: 136.5634 cm^3
• 极化性: 51.786507 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -6.34
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5