1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 724632
• 分子式: C18H24F4N2O
• 平均质量: 360.3895728
• 单一同位素质量: 360.18247628
• SMILES: C(c1cc(c(CN2CC(CN3CCCC3)(O)CCC2)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CN1CCCC(C1)(O)CN1CCCC1)C(F)(F)F
• InChI: InChI=1S/C18H24F4N2O/c19-16-10-15(18(20,21)22)5-4-14(16)11-24-9-3-6-17(25,13-24)12-23-7-1-2-8-23/h4-5,10,25H,1-3,6-9,11-13H2
• InChIKey: DBEUDTSEWTZWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1938252
• LogD (pH = 7.4): 0.55866176
• Log P: 3.0588663
• 摩尔折射率: 89.744 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.31
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5