4-(8-chloroquinolin-2-yl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 690089
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: n1c(N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C22H22ClN3O/c1-15-6-7-17(12-16(15)2)13-26-11-10-25(14-21(26)27)20-9-8-18-4-3-5-19(23)22(18)24-20/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: IHBCWDRWRJDDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-chloroquinolin-2-yl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(8-chloroquinolin-2-yl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(8-chloro-2-quinolinyl)-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464386
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1200466
• LogD (pH = 7.4): 5.1354303
• Log P: 5.13563
• 摩尔折射率: 109.9524 cm^3
• 极化性: 42.78081 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3