{[4-(difluoromethoxy)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 333558
• 分子式: C24H32F2N2O2
• 平均质量: 418.5198864
• 单一同位素质量: 418.24318471
• SMILES: N1(CCC(CN(Cc2ccc(OC(F)F)cc2)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(cc1)OC(F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C24H32F2N2O2/c1-27-14-11-21(12-15-27)18-28(16-13-19-3-7-22(29-2)8-4-19)17-20-5-9-23(10-6-20)30-24(25)26/h3-10,21,24H,11-18H2,1-2H3
• InChIKey: NBYFDQRKEKNTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[4-(difluoromethoxy)benzyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7386332
• LogD (pH = 7.4): 0.48026875
• Log P: 5.0265994
• 摩尔折射率: 117.1727 cm^3
• 极化性: 44.991375 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -2.69
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8