3-(3-methylphenyl)-N-(3-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 594164
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(c3cc(ccc3)C)CCC2)ccc1)N
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O3S/c1-14-5-2-6-15(11-14)16-7-4-10-22(13-16)19(23)21-17-8-3-9-18(12-17)26(20,24)25/h2-3,5-6,8-9,11-12,16H,4,7,10,13H2,1H3,(H,21,23)(H2,20,24,25)
• InChIKey: NVOSNWMQPLCUBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7933476
• LogD (pH = 7.4): 2.7925441
• Log P: 2.7933578
• 摩尔折射率: 103.2988 cm^3
• 极化性: 39.617115 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3