4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(3-methylbutyl)benzamide

• ChemBase编号: 391817
• 分子式: C19H31N3O4S
• 平均质量: 397.53214
• 单一同位素质量: 397.20352749
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCC(C)C)cc1)N(C)C
• Canonical SMILES: CC(CCNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H31N3O4S/c1-15(2)9-12-20-19(23)16-5-7-17(8-6-16)26-18-10-13-22(14-11-18)27(24,25)21(3)4/h5-8,15,18H,9-14H2,1-4H3,(H,20,23)
• InChIKey: UXOLMZRXMQVTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(3-methylbutyl)benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(3-methylbutyl)benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-(3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.064212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2408444
• LogD (pH = 7.4): 1.240846
• Log P: 1.240846
• 摩尔折射率: 106.8099 cm^3
• 极化性: 42.066574 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5