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

• ChemBase编号: 752003
• 分子式: C27H35ClN4O3
• 平均质量: 499.0448
• 单一同位素质量: 498.23976868
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC(C)C)C)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)Cl)C1CCCC1)C)C
• InChI: InChI=1S/C27H35ClN4O3/c1-19(2)16-29(3)26(34)23-17-32(21-8-4-5-9-21)18-24(25(23)33)27(35)31-13-11-30(12-14-31)22-10-6-7-20(28)15-22/h6-7,10,15,17-19,21H,4-5,8-9,11-14,16H2,1-3H3
• InChIKey: BRJIAEXUSXDEHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.053344
• LogD (pH = 7.4): 4.053394
• Log P: 4.0533943
• 摩尔折射率: 139.8017 cm^3
• 极化性: 52.978832 Å^3
• 极化表面积: 64.17 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -6.31
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5