5-methyl-1-(2-methylphenyl)-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one

• ChemBase编号: 770405
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(C(=O)CN(Cc2c3c(nccc3)ccc2C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1c(C)ccc2c1cccn2)c1ccccc1C
• InChI: InChI=1S/C23H25N3O/c1-16-10-11-21-19(8-6-12-24-21)20(16)14-25-15-23(27)26(13-18(25)3)22-9-5-4-7-17(22)2/h4-12,18H,13-15H2,1-3H3
• InChIKey: GZVDSMQSCDCEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-methylphenyl)-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-[(6-methyl-5-quinolinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.521738
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6765838
• LogD (pH = 7.4): 3.99372
• Log P: 4.1205416
• 摩尔折射率: 108.532 cm^3
• 极化性: 43.1753 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.15
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3