1-cyclohexyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 371762
• 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)C1CCCCC1)C(=O)NC)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1C)C)C1CCCCC1
• InChI: InChI=1S/C26H34N4O3/c1-18-8-7-11-23(19(18)2)28-12-14-29(15-13-28)26(33)22-17-30(20-9-5-4-6-10-20)16-21(24(22)31)25(32)27-3/h7-8,11,16-17,20H,4-6,9-10,12-15H2,1-3H3,(H,27,32)
• InChIKey: XZDZHHSLHCAVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.4444642
• LogD (pH = 7.4): 3.452676
• Log P: 3.452782
• 摩尔折射率: 131.0394 cm^3
• 极化性: 49.10634 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.415914
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.34
• LOG S: -6.82
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3