4-(piperidin-3-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide

• ChemBase编号: 774482
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2ccc(cc2)C2CNCCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O3S/c20-26(24,25)18-9-3-14(4-10-18)12-22-19(23)16-7-5-15(6-8-16)17-2-1-11-21-13-17/h3-10,17,21H,1-2,11-13H2,(H,22,23)(H2,20,24,25)
• InChIKey: AHEVGAXDZGJVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[(4-sulfamoylphenyl)methyl]benzamide
• 别名: N-[4-(aminosulfonyl)benzyl]-4-piperidin-3-ylbenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 101.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.420798
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.656167
• LogD (pH = 7.4): -0.92933494
• Log P: 1.106036
• 摩尔折射率: 102.1476 cm^3
• 极化性: 39.794518 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5