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

• ChemBase编号: 721796
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1c(C2CN(Cc3ccc(CCC(O)(C)C)cc3)CCC2)ncnc1O
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-21(2,26)10-9-16-5-7-17(8-6-16)13-24-11-3-4-18(14-24)19-12-20(25)23-15-22-19/h5-8,12,15,18,26H,3-4,9-11,13-14H2,1-2H3,(H,22,23,25)
• InChIKey: CIASVWNSSYWGQU-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)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.402537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5651278
• LogD (pH = 7.4): 2.301049
• Log P: 3.502036
• 摩尔折射率: 105.022 cm^3
• 极化性: 40.254772 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: 1.27
• LOG S: -1.87
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6