N-(2,3-dihydro-1H-inden-1-yl)-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 529749
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2c3c(CC2)cccc3)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC1CCc2c1cccc2
• InChI: InChI=1S/C23H29N3O4S/c1-25(2)31(28,29)26-15-13-20(14-16-26)30-19-10-7-18(8-11-19)23(27)24-22-12-9-17-5-3-4-6-21(17)22/h3-8,10-11,20,22H,9,12-16H2,1-2H3,(H,24,27)
• InChIKey: OHKPOONLCITQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8986237
• LogD (pH = 7.4): 1.8986253
• Log P: 1.8986253
• 摩尔折射率: 120.5811 cm^3
• 极化性: 47.22921 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.73
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4