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

• ChemBase编号: 572493
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(C2CN(Cc3cc(OCCO)ccc3)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H32FN3O2/c25-21-6-8-22(9-7-21)27-11-13-28(14-12-27)23-4-2-10-26(19-23)18-20-3-1-5-24(17-20)30-16-15-29/h1,3,5-9,17,23,29H,2,4,10-16,18-19H2
• InChIKey: JTIOJIACOASSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13770781
• LogD (pH = 7.4): 1.876881
• Log P: 3.4320202
• 摩尔折射率: 119.3515 cm^3
• 极化性: 45.698597 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