1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 865045
• 分子式: C18H20N2OS2
• 平均质量: 344.4942
• 单一同位素质量: 344.10170527
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H20N2OS2/c21-18(17-12-14-4-1-2-6-16(14)23-17)20-9-7-19(8-10-20)13-15-5-3-11-22-15/h1-6,11,17H,7-10,12-13H2
• InChIKey: LLAQPLRPAXXYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.417934
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.054542
• LogD (pH = 7.4): 3.0868316
• Log P: 3.1448407
• 摩尔折射率: 97.2722 cm^3
• 极化性: 37.623848 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3