4-(3-methylphenoxy)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 647485
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(Oc3cc(ccc3)C)CC2)cc1)N
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O4S/c1-14-3-2-4-17(13-14)26-16-9-11-22(12-10-16)19(23)21-15-5-7-18(8-6-15)27(20,24)25/h2-8,13,16H,9-12H2,1H3,(H,21,23)(H2,20,24,25)
• InChIKey: CNTICJVZGWIKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(3-methylphenoxy)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
• 别名: N-[4-(aminosulfonyl)phenyl]-4-(3-methylphenoxy)piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.06
• 极化表面积: 101.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.24682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0964193
• LogD (pH = 7.4): 2.0958788
• Log P: 2.0964262
• 摩尔折射率: 104.5744 cm^3
• 极化性: 40.315865 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4