2-(5-acetylthiophen-3-yl)-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 438762
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(scc(c1)CC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H22N2O4S/c1-14(23)19-9-16(12-27-19)10-20(24)22-6-4-21(5-7-22)11-15-2-3-17-18(8-15)26-13-25-17/h2-3,8-9,12H,4-7,10-11,13H2,1H3
• InChIKey: JBTDVHOVMMWNJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5874809
• LogD (pH = 7.4): 1.910598
• Log P: 1.9167587
• 摩尔折射率: 102.7035 cm^3
• 极化性: 39.71431 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.52
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5