4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(3-hydroxy-2,2-dimethylpropyl)benzamide

• ChemBase编号: 615180
• 分子式: C19H31N3O5S
• 平均质量: 413.53154
• 单一同位素质量: 413.19844211
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC(CO)(C)C)cc1)N(C)C
• Canonical SMILES: OCC(CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)(C)C
• InChI: InChI=1S/C19H31N3O5S/c1-19(2,14-23)13-20-18(24)15-5-7-16(8-6-15)27-17-9-11-22(12-10-17)28(25,26)21(3)4/h5-8,17,23H,9-14H2,1-4H3,(H,20,24)
• InChIKey: OTDPSUNNZGOEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-(3-hydroxy-2,2-dimethylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.770514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.028540954
• LogD (pH = 7.4): -0.028539253
• Log P: -0.028539214
• 摩尔折射率: 108.3047 cm^3
• 极化性: 42.71575 Å^3
• 极化表面积: 99.18 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: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -4.89
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6