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

• ChemBase编号: 676471
• 分子式: C17H19ClN4O2S
• 平均质量: 378.87636
• 单一同位素质量: 378.09172455
• SMILES: c1(sc(cc1)Cl)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(c1ccc(s1)Cl)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H19ClN4O2S/c1-12(23)21-7-9-22(10-8-21)16-13(3-2-6-19-16)11-20-17(24)14-4-5-15(18)25-14/h2-6H,7-11H2,1H3,(H,20,24)
• InChIKey: DXOQNDNNXFYIPL-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-chlorothiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-chlorothiophene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-5-chloro-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.560395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.334065
• LogD (pH = 7.4): 1.9907858
• Log P: 2.0138001
• 摩尔折射率: 98.4068 cm^3
• 极化性: 37.04945 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.17
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4