4-hydroxy-2-phenyl-N-[2-(piperidin-1-yl)butyl]pyrimidine-5-carboxamide

• ChemBase编号: 487634
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(c(C(=O)NCC(N2CCCCC2)CC)cnc1c1ccccc1)O
• Canonical SMILES: CCC(N1CCCCC1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-16(24-11-7-4-8-12-24)13-22-19(25)17-14-21-18(23-20(17)26)15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,2,4,7-8,11-13H2,1H3,(H,22,25)(H,21,23,26)
• InChIKey: VOIHVXJYDRCINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-phenyl-N-[2-(piperidin-1-yl)butyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-phenyl-N-[2-(piperidin-1-yl)butyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-phenyl-N-(2-piperidin-1-ylbutyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.842503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2062927
• LogD (pH = 7.4): 2.9832501
• Log P: 4.10813
• 摩尔折射率: 113.5068 cm^3
• 极化性: 39.63117 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6