6-methyl-5-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}quinoline

• ChemBase编号: 642871
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: N1(C(CN(Cc2c3c(nccc3)ccc2C)CC1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C19H27N3/c1-14(2)22-11-10-21(12-16(22)4)13-18-15(3)7-8-19-17(18)6-5-9-20-19/h5-9,14,16H,10-13H2,1-4H3
• InChIKey: KJOWMQMAGFFDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 5-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-6-methylquinoline
• 别名: 5-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-6-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27696145
• LogD (pH = 7.4): 1.691324
• Log P: 3.6227963
• 摩尔折射率: 93.1995 cm^3
• 极化性: 37.723553 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.6
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3