4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(1-hydroxypropan-2-yl)benzamide

• ChemBase编号: 772007
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(CO)C)cc1)N(C)C
• Canonical SMILES: OCC(NC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H27N3O5S/c1-13(12-21)18-17(22)14-4-6-15(7-5-14)25-16-8-10-20(11-9-16)26(23,24)19(2)3/h4-7,13,16,21H,8-12H2,1-3H3,(H,18,22)
• InChIKey: BBJHJDVOECUMGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.819242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64360064
• LogD (pH = 7.4): -0.6435991
• Log P: -0.6435991
• 摩尔折射率: 99.0988 cm^3
• 极化性: 39.051826 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.89
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5