6-fluoro-2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 759550
• 分子式: C25H28F2N4
• 平均质量: 422.5134264
• 单一同位素质量: 422.22820336
• SMILES: N1(C2CN(Cc3nc4c(cc(cc4)F)cc3)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C25H28F2N4/c26-20-4-8-23(9-5-20)30-12-14-31(15-13-30)24-2-1-11-29(18-24)17-22-7-3-19-16-21(27)6-10-25(19)28-22/h3-10,16,24H,1-2,11-15,17-18H2
• InChIKey: YPHPWQTXRWXBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 6-fluoro-2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• 别名: 6-fluoro-2-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7774405
• LogD (pH = 7.4): 3.58033
• Log P: 4.661622
• 摩尔折射率: 120.2115 cm^3
• 极化性: 46.98455 Å^3
• 极化表面积: 22.61 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: 4.17
• LOG S: -4.27
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4