2-ethoxy-4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 705743
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3cc(c(cc3)O)OCC)CCC2)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H32FN3O2/c1-2-30-24-16-19(9-10-23(24)29)17-26-11-5-6-20(18-26)27-12-14-28(15-13-27)22-8-4-3-7-21(22)25/h3-4,7-10,16,20,29H,2,5-6,11-15,17-18H2,1H3
• InChIKey: OCZVVGZDVOFFIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.938674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1641527
• LogD (pH = 7.4): 2.9473433
• Log P: 3.9792006
• 摩尔折射率: 119.7887 cm^3
• 极化性: 45.685802 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.94
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4