1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 863232
• 分子式: C22H35FN4
• 平均质量: 374.5385032
• 单一同位素质量: 374.28457536
• SMILES: N1(CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H35FN4/c1-2-24-12-9-21(10-13-24)27-11-3-4-22(18-27)26-16-14-25(15-17-26)20-7-5-19(23)6-8-20/h5-8,21-22H,2-4,9-18H2,1H3
• InChIKey: VVYQVRDLKQKOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• 别名: 1'-ethyl-3-[4-(4-fluorophenyl)-1-piperazinyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9787607
• LogD (pH = 7.4): -0.19381624
• Log P: 2.9389343
• 摩尔折射率: 112.1831 cm^3
• 极化性: 42.980087 Å^3
• 极化表面积: 12.96 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.97
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3