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

• ChemBase编号: 654458
• 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(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1C)C)C1CCCC1
• InChI: InChI=1S/C26H34N4O3/c1-4-27-25(32)21-16-30(20-9-5-6-10-20)17-22(24(21)31)26(33)29-14-12-28(13-15-29)23-11-7-8-18(2)19(23)3/h7-8,11,16-17,20H,4-6,9-10,12-15H2,1-3H3,(H,27,32)
• InChIKey: VWFQOVFAWHDNAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.31
• LOG S: -6.92
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 131.187 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: 5
• 里宾斯基五规则: true
• Acid pKa: 15.306284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3567035
• LogD (pH = 7.4): 3.3649154
• Log P: 3.3650212