2-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase编号: 552225
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)CN(C(=O)C2N(C(=O)N)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-5-2-3-6-13(12)20-10-9-19(11-15(20)22)16(23)14-7-4-8-21(14)17(18)24/h2-3,5-6,14H,4,7-11H2,1H3,(H2,18,24)
• InChIKey: FGMKIZAVQANLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide
• 别名: 2-{[4-(2-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.044043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06208744
• LogD (pH = 7.4): -0.06208743
• Log P: -0.062087428
• 摩尔折射率: 88.4725 cm^3
• 极化性: 33.844574 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.37
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 2