2-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,3-dihydro-1H-isoindole

• ChemBase编号: 583557
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3Cc4c(C3)cccc4)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O4S/c1-28(25,26)23-12-10-18(11-13-23)27-20-9-5-4-8-19(20)21(24)22-14-16-6-2-3-7-17(16)15-22/h2-9,18H,10-15H2,1H3
• InChIKey: KEUWKOMQGSDEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-1,3-dihydroisoindole
• 别名: 2-(2-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)isoindoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3380066
• LogD (pH = 7.4): 1.3380066
• Log P: 1.3380066
• 摩尔折射率: 107.8835 cm^3
• 极化性: 42.025642 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.81
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3