1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 684603
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)N2CCN(CC2)C(C)C)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H38N4O4/c1-19(2)10-11-28-26(33)22-17-29(16-21-8-6-7-9-24(21)35-5)18-23(25(22)32)27(34)31-14-12-30(13-15-31)20(3)4/h6-9,17-20H,10-16H2,1-5H3,(H,28,33)
• InChIKey: OVIARYMIWNFVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(4-isopropylpiperazine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(4-isopropyl-1-piperazinyl)carbonyl]-1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.219694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2871652
• LogD (pH = 7.4): 2.5708559
• Log P: 2.6866512
• 摩尔折射率: 138.1097 cm^3
• 极化性: 52.889668 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.47
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6