1-(1-benzothiophene-2-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine

• ChemBase编号: 845640
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(C(=O)N2CCN(CC2)C)CNCC1)C(=O)c1sc2c(c1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-21-8-10-22(11-9-21)18(24)15-13-20-6-7-23(15)19(25)17-12-14-4-2-3-5-16(14)26-17/h2-5,12,15,20H,6-11,13H2,1H3
• InChIKey: ZQQZVJIRCGLBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-2-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• IUPAC传统名: 1-(1-benzothiophene-2-carbonyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• 别名: 1-(1-benzothien-2-ylcarbonyl)-2-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.814222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0609741
• LogD (pH = 7.4): 0.63642824
• Log P: 0.9212428
• 摩尔折射率: 102.305 cm^3
• 极化性: 40.563206 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2