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

• ChemBase编号: 524427
• 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)NCc2c(cncc2)C)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCc1ccncc1C
• InChI: InChI=1S/C21H28N4O4S/c1-16-14-22-11-8-18(16)15-23-21(26)17-4-6-19(7-5-17)29-20-9-12-25(13-10-20)30(27,28)24(2)3/h4-8,11,14,20H,9-10,12-13,15H2,1-3H3,(H,23,26)
• InChIKey: PHGXQTVVSQOZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37441143
• LogD (pH = 7.4): 0.64478946
• Log P: 0.65015
• 摩尔折射率: 115.8846 cm^3
• 极化性: 45.1611 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: 0.95
• LOG S: -5.77
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5