3-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 776962
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)NC(CC(=O)N2CCC(Oc3ncccn3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c24-17(12-16-14-4-1-2-5-15(14)18(25)22-16)23-10-6-13(7-11-23)26-19-20-8-3-9-21-19/h1-5,8-9,13,16H,6-7,10-12H2,(H,22,25)
• InChIKey: AVHJIEBCRUBNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.245706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62143856
• LogD (pH = 7.4): 0.6214488
• Log P: 0.621449
• 摩尔折射率: 95.252 cm^3
• 极化性: 36.162582 Å^3
• 极化表面积: 84.42 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: 0.34
• LOG S: -3.37
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4