1-cyclopentyl-N-ethyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 722762
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C)C1CCCC1
• InChI: InChI=1S/C26H34N4O3/c1-3-27-25(32)22-17-30(21-9-4-5-10-21)18-23(24(22)31)26(33)29-13-11-28(12-14-29)16-20-8-6-7-19(2)15-20/h6-8,15,17-18,21H,3-5,9-14,16H2,1-2H3,(H,27,32)
• InChIKey: ZXOYZQWXYPBVPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6706883
• LogD (pH = 7.4): 2.6365695
• Log P: 2.6849527
• 摩尔折射率: 130.2599 cm^3
• 极化性: 49.564095 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.12
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5