2-methyl-4-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}quinoline

• ChemBase编号: 423339
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(N2CCN(CC(N3CCOCC3)(C)C)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCN(CC2)CC(N2CCOCC2)(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H32N4O/c1-18-16-21(19-6-4-5-7-20(19)23-18)25-10-8-24(9-11-25)17-22(2,3)26-12-14-27-15-13-26/h4-7,16H,8-15,17H2,1-3H3
• InChIKey: SYFAVYCROMVKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}quinoline
• IUPAC传统名: 2-methyl-4-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}quinoline
• 别名: 2-methyl-4-[4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1430492
• LogD (pH = 7.4): 0.20346087
• Log P: 2.7147298
• 摩尔折射率: 111.2001 cm^3
• 极化性: 44.27213 Å^3
• 极化表面积: 31.84 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: 2.47
• LOG S: -2.99
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4