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

• ChemBase编号: 761211
• 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)c1ccc(CN2CCC(C(=O)N)CC2)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H28N4O2/c1-2-3-4-18-13-19(26)24-21(23-18)17-7-5-15(6-8-17)14-25-11-9-16(10-12-25)20(22)27/h5-8,13,16H,2-4,9-12,14H2,1H3,(H2,22,27)(H,23,24,26)
• InChIKey: KYAXGSXIQBJPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89144474
• LogD (pH = 7.4): 0.7916429
• Log P: 1.7509586
• 摩尔折射率: 108.3121 cm^3
• 极化性: 40.904327 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: 1.49
• LOG S: -3.15
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 7