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

• ChemBase编号: 729123
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: S(=O)(=O)(N)CCCC(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(NCc1cccnc1N1CCN(CC1)C(=O)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H25N5O4S/c1-13(22)20-7-9-21(10-8-20)16-14(4-2-6-18-16)12-19-15(23)5-3-11-26(17,24)25/h2,4,6H,3,5,7-12H2,1H3,(H,19,23)(H2,17,24,25)
• InChIKey: ARBJMWXSLMYWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(aminosulfonyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.700787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3591404
• LogD (pH = 7.4): -1.7023908
• Log P: -1.6793536
• 摩尔折射率: 97.9677 cm^3
• 极化性: 37.93044 Å^3
• 极化表面积: 125.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.44
• LOG S: -1.22
• 极化表面积: 125.7 Å^2
• 可自由旋转的化学键: 7