1-[(3,5-dimethylphenyl)methyl]-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 338060
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C24H27N3O2/c1-16-4-5-22-21(11-16)23(28)12-20(25-22)14-26-6-7-27(24(29)15-26)13-19-9-17(2)8-18(3)10-19/h4-5,8-12H,6-7,13-15H2,1-3H3,(H,25,28)
• InChIKey: RILXXDDROTYTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.241908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9807248
• LogD (pH = 7.4): 4.06004
• Log P: 4.061809
• 摩尔折射率: 115.4481 cm^3
• 极化性: 45.51529 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.62
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4