1-{4-[3-({[2-(3-methoxyphenyl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 340878
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(nc2c(cc1CNCCc1cc(OC)ccc1)ccc(c2)SC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)CCNCc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)SC
• InChI: InChI=1S/C26H32N4O2S/c1-19(31)29-11-13-30(14-12-29)26-22(16-21-7-8-24(33-3)17-25(21)28-26)18-27-10-9-20-5-4-6-23(15-20)32-2/h4-8,15-17,27H,9-14,18H2,1-3H3
• InChIKey: QDEBDMSCPORUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[2-(3-methoxyphenyl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[2-(3-methoxyphenyl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-(methylthio)-3-quinolinyl]methyl}-2-(3-methoxyphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8193035
• LogD (pH = 7.4): 2.1053054
• Log P: 3.9494448
• 摩尔折射率: 136.8804 cm^3
• 极化性: 53.595547 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.74
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6