[(2,3-difluorophenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 574061
• 分子式: C22H27F3N2
• 平均质量: 376.4583896
• 单一同位素质量: 376.21263353
• SMILES: c1(c(c(F)ccc1)F)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1cccc(c1F)F)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27F3N2/c1-26(16-19-3-2-4-21(24)22(19)25)15-18-10-13-27(14-11-18)12-9-17-5-7-20(23)8-6-17/h2-8,18H,9-16H2,1H3
• InChIKey: XHPALAHFTVJXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluorophenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2,3-difluorophenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2,3-difluorobenzyl)({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9008584
• LogD (pH = 7.4): 2.3175263
• Log P: 4.8432894
• 摩尔折射率: 104.8866 cm^3
• 极化性: 39.545826 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.99
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7