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

• ChemBase编号: 847340
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C28H38N4O3/c1-4-29-27(34)23-18-30(17-22-10-6-5-7-11-22)19-24(26(23)33)28(35)32-15-13-31(14-16-32)25-12-8-9-20(2)21(25)3/h8-9,12,18-19,22H,4-7,10-11,13-17H2,1-3H3,(H,29,34)
• InChIKey: FFPKNFOPBYCQQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.116285
• LogD (pH = 7.4): 4.124497
• Log P: 4.1246023
• 摩尔折射率: 140.5188 cm^3
• 极化性: 52.786884 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -7.04
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5