3-[(4-ethylpiperazin-1-yl)methyl]-2-(3-methoxyphenyl)-7-(methylsulfanyl)quinoline

• ChemBase编号: 835691
• 分子式: C24H29N3OS
• 平均质量: 407.57156
• 单一同位素质量: 407.20313356
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN1CCN(CC1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)SC
• InChI: InChI=1S/C24H29N3OS/c1-4-26-10-12-27(13-11-26)17-20-14-18-8-9-22(29-3)16-23(18)25-24(20)19-6-5-7-21(15-19)28-2/h5-9,14-16H,4,10-13,17H2,1-3H3
• InChIKey: ZQZZOYWVAKRTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]-2-(3-methoxyphenyl)-7-(methylsulfanyl)quinoline
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]-2-(3-methoxyphenyl)-7-(methylsulfanyl)quinoline
• 别名: 3-[(4-ethyl-1-piperazinyl)methyl]-2-(3-methoxyphenyl)-7-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7526267
• LogD (pH = 7.4): 3.4593492
• Log P: 4.779846
• 摩尔折射率: 123.307 cm^3
• 极化性: 50.66411 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.06
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6