2-[4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 353145
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(C2CN(Cc3ccc(cc3)OCCO)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H32FN3O2/c25-21-5-7-22(8-6-21)27-12-14-28(15-13-27)23-2-1-11-26(19-23)18-20-3-9-24(10-4-20)30-17-16-29/h3-10,23,29H,1-2,11-19H2
• InChIKey: SMIBBZBHIXASRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.120939195
• LogD (pH = 7.4): 1.8520838
• Log P: 3.4320202
• 摩尔折射率: 119.3515 cm^3
• 极化性: 45.698566 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.42
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7