methyl 2-{1-[(2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 191864
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)OC)Nc1c(OC)cccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C15H19N3O5/c1-22-12-6-4-3-5-10(12)17-15(21)18-8-7-16-14(20)11(18)9-13(19)23-2/h3-6,11H,7-9H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: PAGSJLHXTOOENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate

登记号

• PubChem SID: 164247774
• PubChem CID: 3546258

理论计算性质

• Acid pKa: 11.816734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03687048
• LogD (pH = 7.4): -0.036886074
• Log P: -0.03687028
• 摩尔折射率: 81.9872 cm^3
• 极化性: 31.267355 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds