methyl 2-[1-(2,8-dimethylquinoline-3-carbonyl)-3-oxopiperazin-2-yl]acetate

• ChemBase编号: 684135
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(c1c(nc2c(c1)cccc2C)C)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C19H21N3O4/c1-11-5-4-6-13-9-14(12(2)21-17(11)13)19(25)22-8-7-20-18(24)15(22)10-16(23)26-3/h4-6,9,15H,7-8,10H2,1-3H3,(H,20,24)
• InChIKey: CIVBKEWQSOPWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2,8-dimethylquinoline-3-carbonyl)-3-oxopiperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[1-(2,8-dimethylquinoline-3-carbonyl)-3-oxopiperazin-2-yl]acetate
• 别名: methyl {1-[(2,8-dimethylquinolin-3-yl)carbonyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.7206335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8580739
• LogD (pH = 7.4): 0.86957383
• Log P: 0.86972266
• 摩尔折射率: 94.6167 cm^3
• 极化性: 37.451168 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4