1-cyclopentyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 836573
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C)C1CCCC1
• InChI: InChI=1S/C27H34N4O3/c1-3-11-28-26(33)23-18-31(22-9-4-5-10-22)19-24(25(23)32)27(34)30-14-12-29(13-15-30)17-21-8-6-7-20(2)16-21/h3,6-8,16,18-19,22H,1,4-5,9-15,17H2,2H3,(H,28,33)
• InChIKey: WSCKBIXFZHMJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-cyclopentyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.151364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.04513
• LogD (pH = 7.4): 3.0110114
• Log P: 3.0593946
• 摩尔折射率: 134.674 cm^3
• 极化性: 51.163498 Å^3
• 极化表面积: 72.96 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: 2.21
• LOG S: -5.37
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7