4-benzyl-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 630747
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)(O)Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-3-17-14-20-15(2)21-18(17)22-11-9-19(23,10-12-22)13-16-7-5-4-6-8-16/h4-8,14,23H,3,9-13H2,1-2H3
• InChIKey: KCTJGDQKLAPMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 4-benzyl-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-ol
• 别名: 4-benzyl-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.581785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.79397
• LogD (pH = 7.4): 3.4303112
• Log P: 3.4501958
• 摩尔折射率: 94.7125 cm^3
• 极化性: 35.504154 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4