{[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine

• ChemBase编号: 636913
• 分子式: C18H18F4N2O
• 平均质量: 354.3419328
• 单一同位素质量: 354.13552609
• SMILES: C(c1ncc(cc1)CNCC1(c2ccc(cc2)F)COCC1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C1(CNCc2ccc(nc2)C(F)(F)F)COCC1
• InChI: InChI=1S/C18H18F4N2O/c19-15-4-2-14(3-5-15)17(7-8-25-12-17)11-23-9-13-1-6-16(24-10-13)18(20,21)22/h1-6,10,23H,7-9,11-12H2
• InChIKey: KOONPNOBCRILOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[6-(trifluoromethyl)pyridin-3-yl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-N-{[6-(trifluoromethyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2342845
• LogD (pH = 7.4): 1.5006416
• Log P: 3.3652534
• 摩尔折射率: 85.9988 cm^3
• 极化性: 32.250336 Å^3
• 极化表面积: 34.15 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: 1
• Log P: 3.08
• LOG S: -3.41
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5