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

• ChemBase编号: 658287
• 分子式: C22H24F5NO2
• 平均质量: 429.423476
• 单一同位素质量: 429.17272011
• SMILES: C(c1cc(CC2(CCN(Cc3c(OC(F)F)cccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1OC(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F5NO2/c23-20(24)30-19-7-2-1-5-17(19)14-28-10-8-21(15-29,9-11-28)13-16-4-3-6-18(12-16)22(25,26)27/h1-7,12,20,29H,8-11,13-15H2
• InChIKey: WSIJEYIKZYFKPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.89
• LOG S: -5.11
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.9386094
• LogD (pH = 7.4): 4.686419
• Log P: 5.296612
• 摩尔折射率: 104.6829 cm^3
• 极化性: 39.06366 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1