1-{2-[methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amino]ethyl}piperidin-2-one

• ChemBase编号: 613153
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(CCN1C(=O)CCCC1)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)CCN1CCCCC1=O
• InChI: InChI=1S/C23H27N3OS/c1-17-7-5-8-18-15-19(23(24-22(17)18)20-9-6-14-28-20)16-25(2)12-13-26-11-4-3-10-21(26)27/h5-9,14-15H,3-4,10-13,16H2,1-2H3
• InChIKey: GWAVBVCWINVAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amino]ethyl}piperidin-2-one
• 别名: 1-[2-(methyl{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}amino)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4309211
• LogD (pH = 7.4): 3.180752
• Log P: 4.3130527
• 摩尔折射率: 115.0039 cm^3
• 极化性: 46.9621 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6