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

• ChemBase编号: 588060
• 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(Cc3c(OCCO)cccc3)CCC2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H32FN3O2/c25-22-8-2-3-9-23(22)28-14-12-27(13-15-28)21-7-5-11-26(19-21)18-20-6-1-4-10-24(20)30-17-16-29/h1-4,6,8-10,21,29H,5,7,11-19H2
• InChIKey: ADVVUGZFQNECJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37104845
• LogD (pH = 7.4): 2.1305215
• Log P: 3.4320202
• 摩尔折射率: 119.3515 cm^3
• 极化性: 45.70011 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: -2.98
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7