2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 361130
• 分子式: C19H27N3OS2
• 平均质量: 377.56718
• 单一同位素质量: 377.1595545
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H27N3OS2/c23-10-7-15-12-21(8-9-22(15)13-16-4-3-11-24-16)14-19-20-17-5-1-2-6-18(17)25-19/h3-4,11,15,23H,1-2,5-10,12-14H2
• InChIKey: ZKFGWSFDLLZGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83241713
• LogD (pH = 7.4): 2.5395415
• Log P: 3.0193102
• 摩尔折射率: 104.5131 cm^3
• 极化性: 40.502266 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: 3.34
• LOG S: -2.64
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6