1-cyclopentyl-N-(3-methylbutyl)-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 588296
• 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)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C)C1CCCC1)C
• InChI: InChI=1S/C29H40N4O3/c1-21(2)11-12-30-28(35)25-19-33(24-9-4-5-10-24)20-26(27(25)34)29(36)32-15-13-31(14-16-32)18-23-8-6-7-22(3)17-23/h6-8,17,19-21,24H,4-5,9-16,18H2,1-3H3,(H,30,35)
• InChIKey: POZNJDOYQBXIJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9247983
• LogD (pH = 7.4): 3.8906796
• Log P: 3.9390628
• 摩尔折射率: 143.9335 cm^3
• 极化性: 55.088177 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.39
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7