2-(5-acetylthiophen-3-yl)-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 703846
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H24N2O4S/c1-14(23)18-8-16(13-26-18)9-19(24)21-5-4-20(17(11-21)2-6-22)10-15-3-7-25-12-15/h3,7-8,12-13,17,22H,2,4-6,9-11H2,1H3
• InChIKey: KWCFDKJTKNKTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(3-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.8802395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34053263
• LogD (pH = 7.4): 0.85081357
• Log P: 0.8633955
• 摩尔折射率: 100.2779 cm^3
• 极化性: 38.43379 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.41
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7