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

• ChemBase编号: 412981
• 分子式: C21H25N3OS2
• 平均质量: 399.5727
• 单一同位素质量: 399.14390444
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cscc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H25N3OS2/c25-10-6-19-14-23(8-9-24(19)13-17-7-11-26-16-17)15-20-12-22-21(27-20)18-4-2-1-3-5-18/h1-5,7,11-12,16,19,25H,6,8-10,13-15H2
• InChIKey: DDZCVCWGMQFCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-phenyl-1,3-thiazol-5-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): 1.2539618
• LogD (pH = 7.4): 2.9804337
• Log P: 3.5123045
• 摩尔折射率: 123.2912 cm^3
• 极化性: 44.29422 Å^3
• 极化表面积: 39.6 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: 3.86
• LOG S: -3.01
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7