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

• ChemBase编号: 776372
• 分子式: C19H27N3OS2
• 平均质量: 377.56718
• 单一同位素质量: 377.1595545
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H27N3OS2/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/h6,10,14,16,23H,1-5,7-9,11-13H2
• InChIKey: FSVYXNRYMYGHTA-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-3-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-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(4,5,6,7-tetrahydro-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): 0.87904745
• LogD (pH = 7.4): 2.52332
• Log P: 2.8868709
• 摩尔折射率: 104.729 cm^3
• 极化性: 40.499653 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: -2.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6