2-[4-(1,3-benzothiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 749884
• 分子式: C19H23N3OS2
• 平均质量: 373.53542
• 单一同位素质量: 373.12825437
• SMILES: n1c(sc2c1cccc2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N3OS2/c23-9-5-16-12-21(7-8-22(16)11-15-6-10-24-14-15)13-19-20-17-3-1-2-4-18(17)25-19/h1-4,6,10,14,16,23H,5,7-9,11-13H2
• InChIKey: QLTFHBJQLISSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(1,3-benzothiazol-2-ylmethyl)-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): 1.0105463
• LogD (pH = 7.4): 2.6065335
• Log P: 2.9096944
• 摩尔折射率: 103.5948 cm^3
• 极化性: 41.539867 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -2.33
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6