6-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 861926
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2ccc(CCC(O)(C)C)cc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-23-20(13-21(26)24-16)19-5-4-12-25(15-19)14-18-8-6-17(7-9-18)10-11-22(2,3)27/h6-9,13,19,27H,4-5,10-12,14-15H2,1-3H3,(H,23,24,26)
• InChIKey: RZHAQVXJNFPQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-{1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.67381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93472457
• LogD (pH = 7.4): 2.7056072
• Log P: 3.8974833
• 摩尔折射率: 109.6464 cm^3
• 极化性: 42.020695 Å^3
• 极化表面积: 69.48 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: 1.55
• LOG S: -2.21
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6