1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 716213
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H23N3O2/c1-11-9-13(12-3-2-4-12)17-14(16-11)18-7-5-15(20,10-19)6-8-18/h9,12,19-20H,2-8,10H2,1H3
• InChIKey: KQCQJIHQKRPLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81676537
• LogD (pH = 7.4): 0.87460583
• Log P: 0.87539685
• 摩尔折射率: 78.1863 cm^3
• 极化性: 29.574625 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.82
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3