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

• ChemBase编号: 699281
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H32FN3O2/c1-2-30-23-7-3-5-19(24(23)29)17-26-12-4-6-22(18-26)28-15-13-27(14-16-28)21-10-8-20(25)9-11-21/h3,5,7-11,22,29H,2,4,6,12-18H2,1H3
• InChIKey: NOZAOSYNIJUSTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.436229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.764619
• LogD (pH = 7.4): 2.3247378
• Log P: 3.260859
• 摩尔折射率: 119.7887 cm^3
• 极化性: 45.684734 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: 3.88
• LOG S: -3.94
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4