2-{[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 600233
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: C(c1cc(CN2CC(OCc3ncccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCCC(C1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C19H21F3N2O/c20-19(21,22)16-6-3-5-15(11-16)12-24-10-4-8-18(13-24)25-14-17-7-1-2-9-23-17/h1-3,5-7,9,11,18H,4,8,10,12-14H2
• InChIKey: KYMBJJWRNBUIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-[({1-[3-(trifluoromethyl)benzyl]piperidin-3-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): 1.858358
• LogD (pH = 7.4): 3.4764206
• Log P: 3.7993526
• 摩尔折射率: 90.7626 cm^3
• 极化性: 34.370407 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: 3.05
• LOG S: -2.05
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6