4-(4-fluorophenyl)-1-(5-methylpyrimidin-2-yl)piperidin-4-ol

• ChemBase编号: 339827
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c1(N2CCC(CC2)(c2ccc(cc2)F)O)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O/c1-12-10-18-15(19-11-12)20-8-6-16(21,7-9-20)13-2-4-14(17)5-3-13/h2-5,10-11,21H,6-9H2,1H3
• InChIKey: XRNHLXMDRKRJFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.966638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4574816
• LogD (pH = 7.4): 2.458971
• Log P: 2.45899
• 摩尔折射率: 80.581 cm^3
• 极化性: 29.798847 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: 2.92
• LOG S: -3.79
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2