N-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 381461
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NC3c4c(CC3)cccc4)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NC1CCc2c1cccc2
• InChI: InChI=1S/C22H26N2O4S/c1-29(26,27)24-14-12-17(13-15-24)28-21-9-5-4-8-19(21)22(25)23-20-11-10-16-6-2-3-7-18(16)20/h2-9,17,20H,10-15H2,1H3,(H,23,25)
• InChIKey: XTRDRELXJUQGJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9073275
• LogD (pH = 7.4): 1.9073275
• Log P: 1.9073275
• 摩尔折射率: 112.013 cm^3
• 极化性: 43.8651 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.58
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4