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

• ChemBase编号: 389329
• 分子式: C19H28F4N2
• 平均质量: 360.4326328
• 单一同位素质量: 360.21886179
• SMILES: C(F)(F)(F)CCCN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN(CC1CCN(CC1)CCc1cccc(c1)F)CCCC(F)(F)F
• InChI: InChI=1S/C19H28F4N2/c1-24(10-3-9-19(21,22)23)15-17-7-12-25(13-8-17)11-6-16-4-2-5-18(20)14-16/h2,4-5,14,17H,3,6-13,15H2,1H3
• InChIKey: NLPGSOAIJXXUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(4,4,4-trifluorobutyl)amine
• 别名: ({1-[2-(3-fluorophenyl)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): -2.2400975
• LogD (pH = 7.4): -0.057963092
• Log P: 4.347473
• 摩尔折射率: 94.4981 cm^3
• 极化性: 35.34589 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: 3.76
• LOG S: -4.07
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6