1-[(3,5-dimethylphenyl)methyl]-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-one

• ChemBase编号: 480962
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C24H27N3O2/c1-16-9-17(2)11-19(10-16)13-26-7-8-27(14-22(26)29)24-21(15-28)12-20-6-4-5-18(3)23(20)25-24/h4-6,9-12,28H,7-8,13-15H2,1-3H3
• InChIKey: PLIHVDABIZABAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.680858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.058198
• LogD (pH = 7.4): 4.2740436
• Log P: 4.277657
• 摩尔折射率: 117.0047 cm^3
• 极化性: 45.12667 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: 1.7
• LOG S: -3.49
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4