2-{1-[(3,4-difluorophenyl)methyl]-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 781893
• 分子式: C23H30F2N2O3
• 平均质量: 420.4927064
• 单一同位素质量: 420.22244927
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C23H30F2N2O3/c1-2-30-23-6-4-17(11-19(23)16-29)13-26-8-9-27(20(15-26)7-10-28)14-18-3-5-21(24)22(25)12-18/h3-6,11-12,20,28-29H,2,7-10,13-16H2,1H3
• InChIKey: IOPBFZDWYBBEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[4-ethoxy-3-(hydroxymethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.649725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5033941
• LogD (pH = 7.4): 2.192602
• Log P: 2.633051
• 摩尔折射率: 114.5518 cm^3
• 极化性: 43.737885 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: 3.4
• LOG S: -1.9
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7