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

• ChemBase编号: 330618
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C29H40N4O3/c1-20(2)33-18-24(28(35)30-17-23-10-6-5-7-11-23)27(34)25(19-33)29(36)32-15-13-31(14-16-32)26-12-8-9-21(3)22(26)4/h8-9,12,18-20,23H,5-7,10-11,13-17H2,1-4H3,(H,30,35)
• InChIKey: JYPPUTOWFFQFGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.53286
• LogD (pH = 7.4): 4.541072
• Log P: 4.5411777
• 摩尔折射率: 144.9376 cm^3
• 极化性: 54.62777 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: 2.8
• LOG S: -7.91
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5