[1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 480849
• 分子式: C20H24F3NO2
• 平均质量: 367.4052696
• 单一同位素质量: 367.17591367
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)C1=CCCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3NO2/c21-20(22,23)17-8-4-3-7-16(17)13-19(14-25)9-11-24(12-10-19)18(26)15-5-1-2-6-15/h3-5,7-8,25H,1-2,6,9-14H2
• InChIKey: LPPZPNYARPGWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(cyclopent-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(1-cyclopenten-1-ylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5492656
• LogD (pH = 7.4): 3.5492673
• Log P: 3.5492673
• 摩尔折射率: 95.3465 cm^3
• 极化性: 35.350925 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.75
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4