1-[(2,6-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 524413
• 分子式: C19H18F5NO
• 平均质量: 371.344336
• 单一同位素质量: 371.1308553
• SMILES: c1(CN2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C19H18F5NO/c20-16-5-2-6-17(21)15(16)12-25-9-7-18(26,8-10-25)13-3-1-4-14(11-13)19(22,23)24/h1-6,11,26H,7-10,12H2
• InChIKey: YIMKHQHTZMHBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2,6-difluorobenzyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5233889
• LogD (pH = 7.4): 3.8952374
• Log P: 4.044196
• 摩尔折射率: 89.2337 cm^3
• 极化性: 32.877872 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.42
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4