3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 424625
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H22FN3O2/c1-24-20-8-3-2-6-17(20)14-19(21(24)27)22(28)26-11-9-25(10-12-26)15-16-5-4-7-18(23)13-16/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: LLSATLQCYCIKOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.4031556
• 摩尔折射率: 106.9641 cm^3
• 极化性: 40.29272 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4983327
• LogD (pH = 7.4): 2.3662388

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0