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

• ChemBase编号: 380690
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cc(OCCO)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C22H29FN2O3/c23-22-7-2-1-5-19(22)16-25-10-9-24(17-20(25)8-11-26)15-18-4-3-6-21(14-18)28-13-12-27/h1-7,14,20,26-27H,8-13,15-17H2
• InChIKey: JDRSKSQFEOLJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.096737035
• LogD (pH = 7.4): 1.6411492
• Log P: 2.2107887
• 摩尔折射率: 109.0632 cm^3
• 极化性: 42.222973 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -0.86
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9