1-[(3-fluorophenyl)methyl]-4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 428977
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cccc3)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H20FN3O2/c22-16-5-3-4-15(10-16)12-25-9-8-24(14-21(25)27)13-17-11-20(26)18-6-1-2-7-19(18)23-17/h1-7,10-11H,8-9,12-14H2,(H,23,26)
• InChIKey: CDYFCLJCDYPCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(4-hydroxyquinolin-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(4-hydroxy-2-quinolinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.021268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6020539
• LogD (pH = 7.4): 2.6623442
• Log P: 2.6642468
• 摩尔折射率: 100.5409 cm^3
• 极化性: 39.83658 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4