2-[1-(furan-3-ylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 820886
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C20H26N2O3S/c23-9-5-17-13-22(8-7-21(17)12-15-6-10-25-14-15)20(24)19-11-16-3-1-2-4-18(16)26-19/h6,10-11,14,17,23H,1-5,7-9,12-13H2
• InChIKey: DSAGMUKZEIIIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-furylmethyl)-4-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1690836
• LogD (pH = 7.4): 2.8862572
• Log P: 2.9102762
• 摩尔折射率: 103.244 cm^3
• 极化性: 39.093674 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5