4-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 739763
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(=O)NCC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCNC(=O)C1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-4-3-5-17(10-15)22-18(13-25-9-8-23-21(26)14-25)11-16-6-7-19(27-2)12-20(16)24-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,26)
• InChIKey: VZFFCIXUFGIVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.18639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1123638
• LogD (pH = 7.4): 3.1287937
• Log P: 3.184315
• 摩尔折射率: 105.6251 cm^3
• 极化性: 43.460632 Å^3
• 极化表面积: 54.46 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: 2.17
• LOG S: -3.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4