2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 746032
• 分子式: C22H29FN2O2S
• 平均质量: 404.5412632
• 单一同位素质量: 404.1933774
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cc(SC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc(c1)SC
• InChI: InChI=1S/C22H29FN2O2S/c1-27-20-7-6-18(22(23)13-20)15-25-10-9-24(16-19(25)8-11-26)14-17-4-3-5-21(12-17)28-2/h3-7,12-13,19,26H,8-11,14-16H2,1-2H3
• InChIKey: BVBRCFFEJDSXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[3-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3457042
• LogD (pH = 7.4): 3.0517437
• Log P: 3.5291078
• 摩尔折射率: 115.5298 cm^3
• 极化性: 44.642128 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -1.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6