1-[5-(4-hydroxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide

• ChemBase编号: 554897
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(nc(c(cn1)c1ccc(cc1)O)c1ccc(cc1)C)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1ccc(cc1)O
• InChI: InChI=1S/C23H24N4O2/c1-15-4-6-17(7-5-15)21-20(16-8-10-19(28)11-9-16)13-25-23(26-21)27-12-2-3-18(14-27)22(24)29/h4-11,13,18,28H,2-3,12,14H2,1H3,(H2,24,29)
• InChIKey: GQUIDGKPHFILHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-hydroxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[5-(4-hydroxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
• 别名: 1-[5-(4-hydroxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.711284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1443944
• LogD (pH = 7.4): 4.14664
• Log P: 4.148798
• 摩尔折射率: 114.0695 cm^3
• 极化性: 45.51265 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.48
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4