4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 521977
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C23H25N3O2/c1-16-3-6-18(7-4-16)13-25-9-10-26(14-22(25)28)23-20(15-27)12-19-8-5-17(2)11-21(19)24-23/h3-8,11-12,27H,9-10,13-15H2,1-2H3
• InChIKey: FITNHTHUVLDPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[3-(hydroxymethyl)-7-methyl-2-quinolinyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.674591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3650043
• LogD (pH = 7.4): 3.7558937
• Log P: 3.764236
• 摩尔折射率: 111.9635 cm^3
• 极化性: 43.35878 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4