4-(dimethylsulfamoyl)-N-[3-(pyridin-2-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 569924
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(c3ncccc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Nc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H23N5O3S/c1-21(2)27(25,26)23-12-10-22(11-13-23)18(24)20-16-7-5-6-15(14-16)17-8-3-4-9-19-17/h3-9,14H,10-13H2,1-2H3,(H,20,24)
• InChIKey: UVQUZXNGBSPLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-N-[3-(pyridin-2-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(dimethylsulfamoyl)-N-[3-(pyridin-2-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(dimethylamino)sulfonyl]-N-(3-pyridin-2-ylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.187973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67090213
• LogD (pH = 7.4): 0.7001292
• Log P: 0.7005165
• 摩尔折射率: 104.4888 cm^3
• 极化性: 41.709232 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.88
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 2