4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(6-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 541560
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nc(ccc2)C)cc1)N(C)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H28N4O4S/c1-16-5-4-6-18(23-16)15-22-21(26)17-7-9-19(10-8-17)29-20-11-13-25(14-12-20)30(27,28)24(2)3/h4-10,20H,11-15H2,1-3H3,(H,22,26)
• InChIKey: RLBSEIRWRDFSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(6-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(6-methylpyridin-2-yl)methyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[(6-methyl-2-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.903857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2632215
• LogD (pH = 7.4): 0.34836644
• Log P: 0.34957066
• 摩尔折射率: 114.9127 cm^3
• 极化性: 45.162186 Å^3
• 极化表面积: 91.84 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: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -6.11
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5