1-[(3,5-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 614427
• 分子式: C19H18F5NO
• 平均质量: 371.344336
• 单一同位素质量: 371.1308553
• SMILES: C(c1cc(C2(CCN(Cc3cc(cc(c3)F)F)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Fc1cc(CN2CCC(CC2)(O)c2cccc(c2)C(F)(F)F)cc(c1)F
• InChI: InChI=1S/C19H18F5NO/c20-16-8-13(9-17(21)11-16)12-25-6-4-18(26,5-7-25)14-2-1-3-15(10-14)19(22,23)24/h1-3,8-11,26H,4-7,12H2
• InChIKey: MQMIWGPBVFVLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(3,5-difluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(3,5-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): 2.2198308
• LogD (pH = 7.4): 3.7782307
• Log P: 4.044196
• 摩尔折射率: 89.2337 cm^3
• 极化性: 32.87812 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