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

• ChemBase编号: 781022
• 分子式: C19H28N4OS2
• 平均质量: 392.58182
• 单一同位素质量: 392.17045354
• SMILES: c1(ncc(s1)CN1CC(N(Cc2sccc2)CC1)CCO)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H28N4OS2/c24-10-5-16-13-21(8-9-23(16)15-17-4-3-11-25-17)14-18-12-20-19(26-18)22-6-1-2-7-22/h3-4,11-12,16,24H,1-2,5-10,13-15H2
• InChIKey: VPGLRPVEQSSRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(1-pyrrolidinyl)-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): 0.55018747
• LogD (pH = 7.4): 2.279067
• Log P: 2.818065
• 摩尔折射率: 109.4166 cm^3
• 极化性: 41.80389 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: 3.16
• LOG S: -2.63
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7