1-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 662190
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(cc2c(n1)cccc2)CN1CCN(C(=O)C)CC1)N1CCOCC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-16(25)23-8-6-22(7-9-23)15-18-14-17-4-2-3-5-19(17)21-20(18)24-10-12-26-13-11-24/h2-5,14H,6-13,15H2,1H3
• InChIKey: TYWIJJPYKVGVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazin-1-yl)ethanone
• 别名: 3-[(4-acetylpiperazin-1-yl)methyl]-2-morpholin-4-ylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48678592
• LogD (pH = 7.4): 1.5654835
• Log P: 1.6303121
• 摩尔折射率: 102.6599 cm^3
• 极化性: 40.302937 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.74
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3