(oxolan-2-ylmethyl)(pyridin-4-ylmethyl){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 479240
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: C(c1c(CN(Cc2ccncc2)CC2OCCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN(Cc1ccncc1)CC1CCCO1)(F)F
• InChI: InChI=1S/C19H21F3N2O/c20-19(21,22)18-6-2-1-4-16(18)13-24(14-17-5-3-11-25-17)12-15-7-9-23-10-8-15/h1-2,4,6-10,17H,3,5,11-14H2
• InChIKey: HALPDSFGLBYAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl){[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: (pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)[2-(trifluoromethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4448888
• LogD (pH = 7.4): 3.175561
• Log P: 3.7178807
• 摩尔折射率: 91.2848 cm^3
• 极化性: 34.37068 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.04
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7