({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 849274
• 分子式: C25H30FN3
• 平均质量: 391.5242032
• 单一同位素质量: 391.2423762
• SMILES: c1(c2ncccc2ccc1)CN(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C25H30FN3/c1-28(19-23-8-4-7-22-9-5-14-27-25(22)23)18-20-11-15-29(16-12-20)17-13-21-6-2-3-10-24(21)26/h2-10,14,20H,11-13,15-19H2,1H3
• InChIKey: PXEKTHSAAQRWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8228892
• LogD (pH = 7.4): 0.81718874
• Log P: 4.7155404
• 摩尔折射率: 118.3751 cm^3
• 极化性: 46.912975 Å^3
• 极化表面积: 19.37 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: 4.61
• LOG S: -3.84
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7