methyl 2-[4-(2-methyl-1,6-naphthyridine-3-carbonyl)-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 380375
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(C(=O)N2CC(=O)N(CC(=O)OC)CC2)c(nc2c(c1)cncc2)C
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1cc2cnccc2nc1C
• InChI: InChI=1S/C17H18N4O4/c1-11-13(7-12-8-18-4-3-14(12)19-11)17(24)21-6-5-20(15(22)9-21)10-16(23)25-2/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: YKXXEJHEHSLNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-methyl-1,6-naphthyridine-3-carbonyl)-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(2-methyl-1,6-naphthyridine-3-carbonyl)-2-oxopiperazin-1-yl]acetate
• 别名: methyl {4-[(2-methyl-1,6-naphthyridin-3-yl)carbonyl]-2-oxo-1-piperazinyl}acetate

理论计算性质

JChem

• Acid pKa: 18.348267
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0878363
• LogD (pH = 7.4): -1.0866789
• Log P: -1.0866641
• 摩尔折射率: 87.8706 cm^3
• 极化性: 34.816227 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -0.8
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3