1-methyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 666261
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C15H16N4O2/c1-10-12(8-11-4-3-5-16-14(11)17-10)15(21)19-7-6-18(2)13(20)9-19/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: WDIUIDVGGOQVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-methyl-4-(2-methyl-1,8-naphthyridine-3-carbonyl)piperazin-2-one
• 别名: 1-methyl-4-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.485373
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38554025
• LogD (pH = 7.4): -0.38553697
• Log P: -0.3855369
• 摩尔折射率: 78.5897 cm^3
• 极化性: 29.67467 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.71
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1