1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 662034
• 分子式: C18H22FN3
• 平均质量: 299.3857832
• 单一同位素质量: 299.17977594
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3/c1-2-15-3-6-17(20-13-15)14-21-9-11-22(12-10-21)18-7-4-16(19)5-8-18/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: QLTXAAVUNCTLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4912152
• LogD (pH = 7.4): 3.5540745
• Log P: 3.617374
• 摩尔折射率: 88.3288 cm^3
• 极化性: 33.421455 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -1.54
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4