1-(propan-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 599550
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1CN(C(C)C)CCC1)N
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)20-11-3-4-15(12-20)17(21)19-10-9-14-5-7-16(8-6-14)24(18,22)23/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,19,21)(H2,18,22,23)
• InChIKey: DLSVKBQHHCLBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.345921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1984103
• LogD (pH = 7.4): -1.0747969
• Log P: 0.8711698
• 摩尔折射率: 95.6278 cm^3
• 极化性: 37.87119 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.42
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6