N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 562868
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(sc(cc1)C)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H22N4O2S/c1-13-5-6-16(25-13)18(24)20-12-15-4-3-7-19-17(15)22-10-8-21(9-11-22)14(2)23/h3-7H,8-12H2,1-2H3,(H,20,24)
• InChIKey: HFLLRYGUOPNASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Log P: 1.8896203
• 摩尔折射率: 99.4984 cm^3
• 极化性: 36.828533 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.497066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2098851
• LogD (pH = 7.4): 1.8666062

Provided by Chembridge

• Log P: 0.2
• LOG S: -3.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1