3-[(1-acetylpiperidin-4-yl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 829591
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NC2Cc3c(C2)cccc3)c1)NC1CCN(C(=O)C)CC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NC2CCN(CC2)C(=O)C)cc(c1)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H34N4O4S/c1-17(2)29-35(33,34)25-15-21(26(32)28-23-12-19-6-4-5-7-20(19)13-23)14-24(16-25)27-22-8-10-30(11-9-22)18(3)31/h4-7,14-17,22-23,27,29H,8-13H2,1-3H3,(H,28,32)
• InChIKey: FVKGTTYLWQUNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-(isopropylsulfamoyl)benzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-5-[(isopropylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.940189
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4890773
• LogD (pH = 7.4): 1.4888026
• Log P: 1.4899205
• 摩尔折射率: 138.5186 cm^3
• 极化性: 52.872032 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.29
• LOG S: -5.46
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5