2-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 419569
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-20(11-14-23-15-16-7-1-2-8-17(16)21(23)26)24-13-6-4-10-19(24)18-9-3-5-12-22-18/h1-3,5,7-9,12,19H,4,6,10-11,13-15H2
• InChIKey: PGVZIZWBQNZHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-oxo-3-[2-(pyridin-2-yl)piperidin-1-yl]propyl}-3H-isoindol-1-one
• 别名: 2-[3-oxo-3-(2-pyridin-2-ylpiperidin-1-yl)propyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0141923
• LogD (pH = 7.4): 2.028283
• Log P: 2.028466
• 摩尔折射率: 99.7048 cm^3
• 极化性: 38.1723 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4