2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 848281
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C1(=O)NC(CC(=O)NC2CCN(CC2)C2CCSCC2)c2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c24-19(13-18-16-3-1-2-4-17(16)20(25)22-18)21-14-5-9-23(10-6-14)15-7-11-26-12-8-15/h1-4,14-15,18H,5-13H2,(H,21,24)(H,22,25)
• InChIKey: ASZFSKPAPUNAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.232152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4933367
• LogD (pH = 7.4): -1.1471412
• Log P: 0.8697524
• 摩尔折射率: 105.665 cm^3
• 极化性: 40.70726 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.75
• LOG S: -2.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4