1-(4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 582884
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(C(=O)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H27N3O2/c1-17-4-5-20-15-21(16-26-10-12-27(13-11-26)18(2)28)24(25-23(20)14-17)19-6-8-22(29-3)9-7-19/h4-9,14-15H,10-13,16H2,1-3H3
• InChIKey: JOAPQXUIYCSXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}piperazin-1-yl)ethanone
• 别名: 3-[(4-acetyl-1-piperazinyl)methyl]-2-(4-methoxyphenyl)-7-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.628449
• LogD (pH = 7.4): 3.2281961
• Log P: 3.535137
• 摩尔折射率: 115.1119 cm^3
• 极化性: 47.152447 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: 3.11
• LOG S: -4.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4