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

• ChemBase编号: 441310
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3c(cncc3)C)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCc1ccncc1C
• InChI: InChI=1S/C21H28N4O4S/c1-16-14-22-10-7-18(16)15-23-21(26)17-5-4-6-20(13-17)29-19-8-11-25(12-9-19)30(27,28)24(2)3/h4-7,10,13-14,19H,8-9,11-12,15H2,1-3H3,(H,23,26)
• InChIKey: GLZXPMIOTDUAJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3744115
• LogD (pH = 7.4): 0.64478946
• Log P: 0.65015
• 摩尔折射率: 115.8846 cm^3
• 极化性: 45.161697 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: -5.5
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5