4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 402613
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(Cc3nc(on3)C)CC2)ccc1)N
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N5O4S/c1-11-18-15(20-25-11)9-12-5-7-21(8-6-12)16(22)19-13-3-2-4-14(10-13)26(17,23)24/h2-4,10,12H,5-9H2,1H3,(H,19,22)(H2,17,23,24)
• InChIKey: HKIWCALJWXAHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-sulfamoylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-sulfamoylphenyl)piperidine-1-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.074204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1243552
• LogD (pH = 7.4): 1.1235266
• Log P: 1.124366
• 摩尔折射率: 97.6015 cm^3
• 极化性: 36.61908 Å^3
• 极化表面积: 131.42 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: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.5
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4