5-{1-[3-(4-methylpiperazin-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 477092
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)CCN2CCN(CC2)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C17H26N4O2S/c1-19-9-11-20(12-10-19)8-6-16(22)21-7-2-3-13(21)14-4-5-15(24-14)17(18)23/h4-5,13H,2-3,6-12H2,1H3,(H2,18,23)
• InChIKey: QBDKEGZLIXTJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(4-methylpiperazin-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(4-methylpiperazin-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[3-(4-methyl-1-piperazinyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.411257
• LogD (pH = 7.4): -0.66200334
• Log P: 0.47869334
• 摩尔折射率: 96.014 cm^3
• 极化性: 36.757744 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.4
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5