4-(4-fluorophenyl)-1-(trimethylpyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 546917
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H22FN3O/c1-12-13(2)20-14(3)21-17(12)22-10-8-18(23,9-11-22)15-4-6-16(19)7-5-15/h4-7,23H,8-11H2,1-3H3
• InChIKey: AWSNNJNIQDRNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-(trimethylpyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-(trimethylpyrimidin-4-yl)piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8298018
• LogD (pH = 7.4): 3.00997
• Log P: 3.1033556
• 摩尔折射率: 90.1644 cm^3
• 极化性: 33.316772 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.45
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2