8-methyl-5-{[(2R)-2-methylpiperazin-1-yl]methyl}quinoline

• ChemBase编号: 857067
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)[C@@H](CNCC1)C
• Canonical SMILES: C[C@@H]1CNCCN1Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H21N3/c1-12-5-6-14(15-4-3-7-18-16(12)15)11-19-9-8-17-10-13(19)2/h3-7,13,17H,8-11H2,1-2H3/t13-/m1/s1
• InChIKey: URGAAGLXYANBBM-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-{[(2R)-2-methylpiperazin-1-yl]methyl}quinoline
• IUPAC传统名: 8-methyl-5-{[(2R)-2-methylpiperazin-1-yl]methyl}quinoline
• 别名: 8-methyl-5-{[(2R)-2-methylpiperazin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.919628
• LogD (pH = 7.4): 0.3834429
• Log P: 2.4663653
• 摩尔折射率: 78.7374 cm^3
• 极化性: 32.18391 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -1.92
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2