1-{[3-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 692081
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H28N4O2/c1-2-3-9-18-12-19(26)24-21(23-18)16-7-4-6-15(11-16)13-25-10-5-8-17(14-25)20(22)27/h4,6-7,11-12,17H,2-3,5,8-10,13-14H2,1H3,(H2,22,27)(H,23,24,26)
• InChIKey: RIJNIGGUANBTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(4-butyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[3-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.268303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7775625
• LogD (pH = 7.4): 0.883071
• Log P: 1.8811165
• 摩尔折射率: 108.1581 cm^3
• 极化性: 40.90438 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 7