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

• ChemBase编号: 627366
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-26-17-8-6-15(7-9-17)20(24)22-10-12-23(13-11-22)21(25)19-14-16-4-2-3-5-18(16)27-19/h2-9,19H,10-14H2,1H3
• InChIKey: BOCCDCPINDXHMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.417624
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4308836
• LogD (pH = 7.4): 2.430884
• Log P: 2.430884
• 摩尔折射率: 107.1746 cm^3
• 极化性: 40.959507 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3