2-{1-[(2-fluorophenyl)methyl]-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 714504
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cc(c(cc2)OC)COC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C23H31FN2O3/c1-28-17-20-13-18(7-8-23(20)29-2)14-25-10-11-26(21(16-25)9-12-27)15-19-5-3-4-6-22(19)24/h3-8,13,21,27H,9-12,14-17H2,1-2H3
• InChIKey: KIWYGIGDEDXICE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.556356
• LogD (pH = 7.4): 2.2729328
• Log P: 2.7766676
• 摩尔折射率: 114.338 cm^3
• 极化性: 44.129303 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.62
• LOG S: -1.14
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7