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

• ChemBase编号: 634393
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C22H29FN2O3/c23-20-5-1-19(2-6-20)16-25-11-10-24(17-21(25)9-12-26)15-18-3-7-22(8-4-18)28-14-13-27/h1-8,21,26-27H,9-17H2
• InChIKey: OADSCJYSCHWDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[4-(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): -0.25095063
• LogD (pH = 7.4): 1.512885
• Log P: 2.2107887
• 摩尔折射率: 109.0632 cm^3
• 极化性: 42.223087 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: -1.18
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9