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

• ChemBase编号: 689755
• 分子式: C22H26F3NO2
• 平均质量: 393.4425496
• 单一同位素质量: 393.19156374
• SMILES: C(c1c(CN2CCC(CC2)(CO)CCOc2ccccc2)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H26F3NO2/c23-22(24,25)20-9-5-4-6-18(20)16-26-13-10-21(17-27,11-14-26)12-15-28-19-7-2-1-3-8-19/h1-9,27H,10-17H2
• InChIKey: BUYDIOUXOWNHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8285393
• LogD (pH = 7.4): 3.5921686
• Log P: 4.291194
• 摩尔折射率: 104.3044 cm^3
• 极化性: 39.54079 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.49
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7