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

• ChemBase编号: 586870
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)CN(C(=O)C2N(C(=O)N)CCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-25-14-7-3-2-5-12(14)20-10-9-19(11-15(20)22)16(23)13-6-4-8-21(13)17(18)24/h2-3,5,7,13H,4,6,8-11H2,1H3,(H2,18,24)
• InChIKey: VNVHHXRCSJMPEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.965138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7331801
• LogD (pH = 7.4): -0.7331801
• Log P: -0.7331801
• 摩尔折射率: 89.8945 cm^3
• 极化性: 34.632248 Å^3
• 极化表面积: 96.18 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: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.29
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3