methyl 2-[1-(2,6-dimethylquinoline-3-carbonyl)-3-oxopiperazin-2-yl]acetate

• ChemBase编号: 656164
• 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)cc(cc2)C)C)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H21N3O4/c1-11-4-5-15-13(8-11)9-14(12(2)21-15)19(25)22-7-6-20-18(24)16(22)10-17(23)26-3/h4-5,8-9,16H,6-7,10H2,1-3H3,(H,20,24)
• InChIKey: OHKFWZIBDWHZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2,6-dimethylquinoline-3-carbonyl)-3-oxopiperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[1-(2,6-dimethylquinoline-3-carbonyl)-3-oxopiperazin-2-yl]acetate
• 别名: methyl {1-[(2,6-dimethylquinolin-3-yl)carbonyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.710117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8544887
• LogD (pH = 7.4): 0.8695272
• Log P: 0.86972266
• 摩尔折射率: 94.6167 cm^3
• 极化性: 37.44969 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: 2.27
• LOG S: -3.73
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4