({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 568935
• 分子式: C19H28ClF3N2
• 平均质量: 376.8872296
• 单一同位素质量: 376.18931125
• SMILES: C(F)(F)(F)CCCN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)CCCC(F)(F)F
• InChI: InChI=1S/C19H28ClF3N2/c1-24(11-2-10-19(21,22)23)15-17-8-13-25(14-9-17)12-7-16-3-5-18(20)6-4-16/h3-6,17H,2,7-15H2,1H3
• InChIKey: DLUGLFFCZREPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(4,4,4-trifluorobutyl)amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methyl(4,4,4-trifluorobutyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0002656
• LogD (pH = 7.4): -0.049783345
• Log P: 4.808816
• 摩尔折射率: 99.0865 cm^3
• 极化性: 37.5215 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.46
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6