1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-ethylpiperidin-3-ol

• ChemBase编号: 377155
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H25N3O/c1-3-16(20)8-5-9-19(11-16)15-17-12(2)10-14(18-15)13-6-4-7-13/h10,13,20H,3-9,11H2,1-2H3
• InChIKey: YTEOWSXGRBOJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-ethylpiperidin-3-ol
• IUPAC传统名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-ethylpiperidin-3-ol
• 别名: 1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-ethylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.400198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8469892
• LogD (pH = 7.4): 2.90149
• Log P: 2.9022322
• 摩尔折射率: 80.9458 cm^3
• 极化性: 30.780165 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.14
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3