N-(4-sulfamoylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 374891
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(N3CCSCC3)CC2)cc1)N
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N4O3S2/c17-25(22,23)15-3-1-13(2-4-15)18-16(21)20-7-5-14(6-8-20)19-9-11-24-12-10-19/h1-4,14H,5-12H2,(H,18,21)(H2,17,22,23)
• InChIKey: MZVVKTHAOHMCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-sulfamoylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-sulfamoylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-[4-(aminosulfonyl)phenyl]-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.255927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6171067
• LogD (pH = 7.4): -0.88112354
• Log P: 0.15989368
• 摩尔折射率: 102.3602 cm^3
• 极化性: 39.518444 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.56
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3