1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 503808
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1(ncc(CN2CCC(CC2)(c2ccc(cc2)F)O)cn1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H28FN3O/c23-20-8-6-19(7-9-20)22(27)10-12-26(13-11-22)16-17-14-24-21(25-15-17)18-4-2-1-3-5-18/h6-9,14-15,18,27H,1-5,10-13,16H2
• InChIKey: HCCZGHYREUOIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4667693
• LogD (pH = 7.4): 3.116142
• Log P: 3.4819372
• 摩尔折射率: 105.5345 cm^3
• 极化性: 40.48341 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.66
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4