3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-7-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 696649
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-24-21-14-18(28-2)8-7-16(21)13-17(22(24)27)15-25-9-11-26(12-10-25)20-6-4-3-5-19(20)23/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: LZFQYDQNZUMYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-7-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-7-methoxy-1-methylquinolin-2-one
• 别名: 3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-7-methoxy-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.275587
• LogD (pH = 7.4): 2.7830927
• Log P: 3.0080047
• 摩尔折射率: 109.4819 cm^3
• 极化性: 40.90291 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.28
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3