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

• ChemBase编号: 669083
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CN(Cc2c3c(nccc3)ccc2C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C23H25N3O2/c1-17-5-10-22-20(4-3-11-24-22)21(17)15-25-12-13-26(23(27)16-25)14-18-6-8-19(28-2)9-7-18/h3-11H,12-16H2,1-2H3
• InChIKey: NJSSGLMUKXAEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7121029
• LogD (pH = 7.4): 2.98685
• Log P: 3.0993884
• 摩尔折射率: 110.3702 cm^3
• 极化性: 43.90222 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: 2.83
• LOG S: -4.35
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5