{1-[(6-fluoroquinolin-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 615029
• 分子式: C24H24F4N2O
• 平均质量: 432.4537728
• 单一同位素质量: 432.18247628
• SMILES: C(c1cc(CC2(CCN(Cc3nc4c(cc(cc4)F)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(n1)ccc(c2)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F4N2O/c25-20-5-7-22-18(13-20)4-6-21(29-22)15-30-10-8-23(16-31,9-11-30)14-17-2-1-3-19(12-17)24(26,27)28/h1-7,12-13,31H,8-11,14-16H2
• InChIKey: QHHPULXMORCFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-fluoroquinolin-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(6-fluoroquinolin-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(6-fluoro-2-quinolinyl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.579204
• LogD (pH = 7.4): 4.32163
• Log P: 4.9093533
• 摩尔折射率: 111.8263 cm^3
• 极化性: 43.203148 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.49
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5