methyl 2-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 382946
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H18N4O4/c1-25-14(22)10-13-16(23)20-8-9-21(13)17(24)12-5-3-2-4-11(12)15-18-6-7-19-15/h2-7,13H,8-10H2,1H3,(H,18,19)(H,20,23)
• InChIKey: HXIZJWBOSZCOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 12.337688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5918223
• LogD (pH = 7.4): -0.045345943
• Log P: -0.026423326
• 摩尔折射率: 99.1191 cm^3
• 极化性: 34.431313 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -2.24
• LOG S: -1.09
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5