4-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 347181
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(=O)NCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN1CCNC(=O)C1
• InChI: InChI=1S/C22H23N3O2/c1-15-4-3-5-17-12-18(13-25-11-10-23-20(26)14-25)22(24-21(15)17)16-6-8-19(27-2)9-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: OABZDPFDBIQCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.181101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1237397
• LogD (pH = 7.4): 3.1302583
• Log P: 3.184315
• 摩尔折射率: 105.6251 cm^3
• 极化性: 43.459927 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: 1.74
• LOG S: -3.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4