2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 456298
• 分子式: C17H26N4OS2
• 平均质量: 366.54454
• 单一同位素质量: 366.15480347
• SMILES: c1(ncc(s1)CN1CC(N(Cc2sccc2)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H26N4OS2/c1-19(2)17-18-10-16(24-17)12-20-6-7-21(14(11-20)5-8-22)13-15-4-3-9-23-15/h3-4,9-10,14,22H,5-8,11-13H2,1-2H3
• InChIKey: LOFLNQOBYQQHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14031734
• LogD (pH = 7.4): 1.8701903
• Log P: 2.4122674
• 摩尔折射率: 101.8756 cm^3
• 极化性: 38.851418 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.94
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6