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

• ChemBase编号: 690142
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccc(c1)SC
• InChI: InChI=1S/C22H30N2O2S/c1-26-21-7-3-5-18(13-21)16-24-11-10-23(17-20(24)9-12-25)15-19-6-4-8-22(14-19)27-2/h3-8,13-14,20,25H,9-12,15-17H2,1-2H3
• InChIKey: IVXXNBQVPDGBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3-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): 0.8415303
• LogD (pH = 7.4): 2.6130865
• Log P: 3.386406
• 摩尔折射率: 115.3134 cm^3
• 极化性: 45.01656 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: 4.25
• LOG S: -1.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6