N-(3,5-dimethylphenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 694555
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(C(=O)N1CCC(N2C(=O)CCC2)CC1)Nc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H25N3O3/c1-13-10-14(2)12-15(11-13)20-18(24)19(25)21-8-5-16(6-9-21)22-7-3-4-17(22)23/h10-12,16H,3-9H2,1-2H3,(H,20,24)
• InChIKey: ILNZZHPUELPMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-(3,5-dimethylphenyl)-2-oxo-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.271156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3185052
• LogD (pH = 7.4): 1.3184506
• Log P: 1.318506
• 摩尔折射率: 97.0315 cm^3
• 极化性: 36.288967 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.54
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3