N-(cyclohexylmethyl)-1-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 660046
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C27H35N5O3/c1-19-6-5-9-24(29-19)30-12-14-31(15-13-30)27(35)23-18-32(21-10-11-21)17-22(25(23)33)26(34)28-16-20-7-3-2-4-8-20/h5-6,9,17-18,20-21H,2-4,7-8,10-16H2,1H3,(H,28,34)
• InChIKey: KIWPZKRKSUECQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-cyclopropyl-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.268273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2041789
• LogD (pH = 7.4): 2.5092082
• Log P: 2.7146716
• 摩尔折射率: 135.6471 cm^3
• 极化性: 51.248898 Å^3
• 极化表面积: 85.85 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: 1.32
• LOG S: -7.54
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6