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

• ChemBase编号: 819302
• 分子式: C19H26N2OS2
• 平均质量: 362.55254
• 单一同位素质量: 362.14865546
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H26N2OS2/c1-23-19-4-2-3-16(11-19)12-20-7-8-21(18(14-20)5-9-22)13-17-6-10-24-15-17/h2-4,6,10-11,15,18,22H,5,7-9,12-14H2,1H3
• InChIKey: VKNJVXFMYSQACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.773525
• LogD (pH = 7.4): 2.5454118
• Log P: 3.3245192
• 摩尔折射率: 105.956 cm^3
• 极化性: 41.13112 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -2.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6