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

• ChemBase编号: 584418
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C22H29FN2O3/c23-20-6-4-18(5-7-20)16-25-10-9-24(17-21(25)8-11-26)15-19-2-1-3-22(14-19)28-13-12-27/h1-7,14,21,26-27H,8-13,15-17H2
• InChIKey: DAGJCTQKCNBBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-{1-(4-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): -0.23204662
• LogD (pH = 7.4): 1.5294253
• Log P: 2.2107887
• 摩尔折射率: 109.0632 cm^3
• 极化性: 42.22312 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