N-{1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 737599
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC(NS(=O)(=O)C)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H20N4O5S/c1-26(24,25)18-12-6-8-19(9-7-12)15(22)11-2-4-13(5-3-11)20-10-14(21)17-16(20)23/h2-5,12,18H,6-10H2,1H3,(H,17,21,23)
• InChIKey: HACDIRDGTYJTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[4-(2,4-dioxo-1-imidazolidinyl)benzoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.062988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7456479
• LogD (pH = 7.4): -1.7547551
• Log P: -1.7455304
• 摩尔折射率: 93.0188 cm^3
• 极化性: 36.158897 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.7
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 3