1-(3-methoxyphenyl)-4-(2-methyl-1,6-naphthyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 793060
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)c(nc2c(c1)cncc2)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc2cnccc2nc1C
• InChI: InChI=1S/C21H20N4O3/c1-14-18(10-15-12-22-7-6-19(15)23-14)21(27)24-8-9-25(20(26)13-24)16-4-3-5-17(11-16)28-2/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: MYTKEZYBLFELCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-(2-methyl-1,6-naphthyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-(2-methyl-1,6-naphthyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(2-methyl-1,6-naphthyridin-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.286851
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7885736
• LogD (pH = 7.4): 0.78973085
• Log P: 0.7897457
• 摩尔折射率: 103.2577 cm^3
• 极化性: 40.587242 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.98
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2