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

• ChemBase编号: 651276
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C26H35N5O3/c1-3-27-25(33)21-17-29(16-20-9-5-4-6-10-20)18-22(24(21)32)26(34)31-14-12-30(13-15-31)23-11-7-8-19(2)28-23/h7-8,11,17-18,20H,3-6,9-10,12-16H2,1-2H3,(H,27,33)
• InChIKey: YWYIUGCRCRXTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.6

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.331246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0954225
• LogD (pH = 7.4): 2.4004517
• Log P: 2.605915
• 摩尔折射率: 133.1845 cm^3
• 极化性: 50.134197 Å^3
• 极化表面积: 85.85 Å^2