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

• ChemBase编号: 730485
• 分子式: C19H20F4N2O
• 平均质量: 368.3685128
• 单一同位素质量: 368.15117615
• SMILES: C(c1cc(c(CN2CCC(CC2)OCc2ncccc2)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CN1CCC(CC1)OCc1ccccn1)C(F)(F)F
• InChI: InChI=1S/C19H20F4N2O/c20-18-11-15(19(21,22)23)5-4-14(18)12-25-9-6-17(7-10-25)26-13-16-3-1-2-8-24-16/h1-5,8,11,17H,6-7,9-10,12-13H2
• InChIKey: KBKWKZUSPFNKRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3080716
• LogD (pH = 7.4): 3.0160904
• Log P: 3.4846516
• 摩尔折射率: 91.1998 cm^3
• 极化性: 34.13535 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.1
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6