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

• ChemBase编号: 454741
• 分子式: C21H28FN3
• 平均质量: 341.4655232
• 单一同位素质量: 341.22672613
• SMILES: N1(CCc2c(F)cccc2)CCC(CN(Cc2ccncc2)C)CC1
• Canonical SMILES: CN(Cc1ccncc1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C21H28FN3/c1-24(16-18-6-11-23-12-7-18)17-19-8-13-25(14-9-19)15-10-20-4-2-3-5-21(20)22/h2-7,11-12,19H,8-10,13-17H2,1H3
• InChIKey: JEVNBGYTJYJECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.801242
• LogD (pH = 7.4): 0.34086844
• Log P: 3.3402133
• 摩尔折射率: 102.2969 cm^3
• 极化性: 39.343975 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: 3.23
• LOG S: -2.4
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7