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

• ChemBase编号: 441654
• 分子式: C21H26F3NO2
• 平均质量: 381.4318496
• 单一同位素质量: 381.19156374
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)C1=CCCCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1=CCCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3NO2/c22-21(23,24)18-9-5-4-8-17(18)14-20(15-26)10-12-25(13-11-20)19(27)16-6-2-1-3-7-16/h4-6,8-9,26H,1-3,7,10-15H2
• InChIKey: QDIDKDTUHLYFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(cyclohex-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(cyclohex-1-ene-1-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(1-cyclohexen-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): 3.9938338
• LogD (pH = 7.4): 3.993836
• Log P: 3.993836
• 摩尔折射率: 99.9475 cm^3
• 极化性: 37.175873 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: 4.18
• LOG S: -5.09
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4