2-methyl-6-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 759469
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cc(c3c(C)cccc3)ccc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H27N3O/c1-17-7-3-4-11-22(17)20-9-5-8-19(13-20)15-27-12-6-10-21(16-27)23-14-24(28)26-18(2)25-23/h3-5,7-9,11,13-14,21H,6,10,12,15-16H2,1-2H3,(H,25,26,28)
• InChIKey: ZNNLMRNROODHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(2'-methylbiphenyl-3-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.676304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4312923
• LogD (pH = 7.4): 4.1589794
• Log P: 5.5551023
• 摩尔折射率: 114.5949 cm^3
• 极化性: 45.05287 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.83
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4