N-{3-methyl-4-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 629622
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N1CCC(N2C(=O)CCC2)CC1)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H25N3O3/c1-13-12-15(20-14(2)23)5-6-17(13)19(25)21-10-7-16(8-11-21)22-9-3-4-18(22)24/h5-6,12,16H,3-4,7-11H2,1-2H3,(H,20,23)
• InChIKey: IJSUBTHCZNNZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-4-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-methyl-4-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-(3-methyl-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.765245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50307304
• LogD (pH = 7.4): 0.5030732
• Log P: 0.50307345
• 摩尔折射率: 97.4516 cm^3
• 极化性: 36.151104 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: 0.07
• LOG S: -3.07
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3