N-[1-(3-methylphenyl)piperidin-4-yl]-4-sulfamoylbenzamide

• ChemBase编号: 737517
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCN(c3cc(ccc3)C)CC2)cc1)N
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O3S/c1-14-3-2-4-17(13-14)22-11-9-16(10-12-22)21-19(23)15-5-7-18(8-6-15)26(20,24)25/h2-8,13,16H,9-12H2,1H3,(H,21,23)(H2,20,24,25)
• InChIKey: KBGSLCHLHXZCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylphenyl)piperidin-4-yl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[1-(3-methylphenyl)piperidin-4-yl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[1-(3-methylphenyl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.949955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7993215
• LogD (pH = 7.4): 2.0787992
• Log P: 2.0849407
• 摩尔折射率: 103.1818 cm^3
• 极化性: 39.42124 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4