4-[(8-fluoroquinolin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 667345
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: N1(C(=O)CN(Cc2nc3c(F)cccc3cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H22FN3O2/c1-28-19-6-2-4-16(12-19)13-26-11-10-25(15-21(26)27)14-18-9-8-17-5-3-7-20(23)22(17)24-18/h2-9,12H,10-11,13-15H2,1H3
• InChIKey: BSHWUSHCHSCDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-fluoroquinolin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(8-fluoroquinolin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(8-fluoro-2-quinolinyl)methyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7290726
• LogD (pH = 7.4): 2.80902
• Log P: 2.8101408
• 摩尔折射率: 105.0232 cm^3
• 极化性: 41.75739 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5