3-ethyl-N1-(2-methyl-5-sulfamoylphenyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 818380
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(C(=O)N)(CCC2)CC)c(cc1)C)N
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Nc1cc(ccc1C)S(=O)(=O)N)C(=O)N
• InChI: InChI=1S/C16H24N4O4S/c1-3-16(14(17)21)7-4-8-20(10-16)15(22)19-13-9-12(25(18,23)24)6-5-11(13)2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,17,21)(H,19,22)(H2,18,23,24)
• InChIKey: ILUDENHQMPPLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N1-(2-methyl-5-sulfamoylphenyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: 3-ethyl-N1-(2-methyl-5-sulfamoylphenyl)piperidine-1,3-dicarboxamide
• 别名: N~1~-[5-(aminosulfonyl)-2-methylphenyl]-3-ethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 10.315304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8668674
• LogD (pH = 7.4): 0.866406
• Log P: 0.8668734
• 摩尔折射率: 95.7423 cm^3
• 极化性: 36.834675 Å^3
• 极化表面积: 135.59 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: 4
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.67
• 极化表面积: 135.59 Å^2
• 可自由旋转的化学键: 4