3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 817640
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(=O)NC(CC(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c2c1cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-18(22-13-14)21(27)8-10-24(11-9-21)19(25)12-17-15-4-2-3-5-16(15)20(26)23-17/h2-7,13,17,27H,8-12H2,1H3,(H,23,26)
• InChIKey: AFYUUUZPWCKJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 13.339974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7432727
• LogD (pH = 7.4): 0.86012936
• Log P: 0.86186284
• 摩尔折射率: 101.3963 cm^3
• 极化性: 38.72467 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.08
• LOG S: -3.24
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3