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

• ChemBase编号: 841257
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)CCC1)C1CCN(C(=O)c2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C18H23N3O4/c19-16(22)12-25-15-4-1-3-13(11-15)18(24)20-9-6-14(7-10-20)21-8-2-5-17(21)23/h1,3-4,11,14H,2,5-10,12H2,(H2,19,22)
• InChIKey: ZZDCTUKKXSRXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7346892
• LogD (pH = 7.4): -0.7346889
• Log P: -0.7346889
• 摩尔折射率: 91.9174 cm^3
• 极化性: 35.10884 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.6
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5