2-{[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 748616
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: C(Oc1c(CN2CCC(CC2)OCc2ncccc2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c20-19(21,22)26-18-7-2-1-5-15(18)13-24-11-8-17(9-12-24)25-14-16-6-3-4-10-23-16/h1-7,10,17H,8-9,11-14H2
• InChIKey: QEXIAMAZCWLHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-[({1-[2-(trifluoromethoxy)benzyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0983007
• LogD (pH = 7.4): 3.644788
• Log P: 3.895213
• 摩尔折射率: 88.08 cm^3
• 极化性: 35.113106 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.5
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7