3-propoxy-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 493108
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N2CC(OCCC)CCC2)ccc1)N
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-2-9-23-15-7-4-8-19(11-15)16(20)18-14-6-3-5-13(10-14)12-24(17,21)22/h3,5-6,10,15H,2,4,7-9,11-12H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: IYCIVFHIFPHZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propoxy-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-propoxy-N-[3-(sulfamoylmethyl)phenyl]piperidine-1-carboxamide
• 别名: N-{3-[(aminosulfonyl)methyl]phenyl}-3-propoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99084777
• LogD (pH = 7.4): 0.9907389
• Log P: 0.99084914
• 摩尔折射率: 93.6637 cm^3
• 极化性: 36.395935 Å^3
• 极化表面积: 101.73 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: 0.31
• LOG S: -3.37
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 6