1-(4-methoxyphenyl)-6,6-dimethyl-4-(quinolin-6-ylmethyl)piperazin-2-one

• ChemBase编号: 607572
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CN(CC1(C)C)Cc1cc2c(nccc2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H25N3O2/c1-23(2)16-25(14-17-6-11-21-18(13-17)5-4-12-24-21)15-22(27)26(23)19-7-9-20(28-3)10-8-19/h4-13H,14-16H2,1-3H3
• InChIKey: HYBNTVKIPXLQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(quinolin-6-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(quinolin-6-ylmethyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(6-quinolinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.493746
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9324833
• LogD (pH = 7.4): 3.1285756
• Log P: 3.216604
• 摩尔折射率: 109.551 cm^3
• 极化性: 43.971386 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 4.99
• LOG S: -3.14
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3