1-[2-(dimethylamino)ethyl]-7-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 864564
• 分子式: C23H28FN5O
• 平均质量: 409.4997232
• 单一同位素质量: 409.22778876
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCN(C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: CN(CCn1c(=O)c(CN2CCN(CC2)c2ccccn2)cc2c1cc(F)cc2)C
• InChI: InChI=1S/C23H28FN5O/c1-26(2)9-14-29-21-16-20(24)7-6-18(21)15-19(23(29)30)17-27-10-12-28(13-11-27)22-5-3-4-8-25-22/h3-8,15-16H,9-14,17H2,1-2H3
• InChIKey: BJAJLPFZTINPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-7-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-7-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}quinolin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-7-fluoro-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0383468
• LogD (pH = 7.4): 1.4645172
• Log P: 2.5611057
• 摩尔折射率: 119.1944 cm^3
• 极化性: 44.53428 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.31
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5