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

• ChemBase编号: 480697
• 分子式: C18H24F4N2O
• 平均质量: 360.3895728
• 单一同位素质量: 360.18247628
• SMILES: C(c1cc(c(CN2CCC(CN3CCCC3)(CC2)O)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CN1CCC(CC1)(O)CN1CCCC1)C(F)(F)F
• InChI: InChI=1S/C18H24F4N2O/c19-16-11-15(18(20,21)22)4-3-14(16)12-23-9-5-17(25,6-10-23)13-24-7-1-2-8-24/h3-4,11,25H,1-2,5-10,12-13H2
• InChIKey: AHXWWRYMFMRUBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.482573
• LogD (pH = 7.4): -0.15206355
• Log P: 2.6014633
• 摩尔折射率: 89.9648 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: 2.5
• LOG S: -2.96
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5