2-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 704978
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3cscc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H24N4OS2/c24-9-3-17-13-21(7-8-22(17)12-16-4-10-25-15-16)14-18-2-1-6-23(18)19-20-5-11-26-19/h1-2,4-6,10-11,15,17,24H,3,7-9,12-14H2
• InChIKey: JJWSBSDXZOSLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-(3-thienylmethyl)-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): 0.47339848
• LogD (pH = 7.4): 2.2357256
• Log P: 2.9208646
• 摩尔折射率: 117.5087 cm^3
• 极化性: 41.336872 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.12
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7