1-(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 463556
• 分子式: C18H24F4N2O
• 平均质量: 360.3895728
• 单一同位素质量: 360.18247628
• SMILES: C(c1cc(c(CN2CCC(N3CCC(CC3)O)CC2)cc1)F)(F)(F)F
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C18H24F4N2O/c19-17-11-14(18(20,21)22)2-1-13(17)12-23-7-3-15(4-8-23)24-9-5-16(25)6-10-24/h1-2,11,15-16,25H,3-10,12H2
• InChIKey: BXQDTQNMSLQTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-[2-fluoro-4-(trifluoromethyl)benzyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7598305
• LogD (pH = 7.4): -0.003027415
• Log P: 2.2800586
• 摩尔折射率: 89.9662 cm^3
• 极化性: 33.551296 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.5
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4