6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 645031
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)C)ccc(c2)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H21N3O/c1-12-3-4-15-14(9-12)16(20)10-13(17-15)11-19-7-5-18(2)6-8-19/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,20)
• InChIKey: RDRWIAVROZFDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol
• IUPAC传统名: 6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol
• 别名: 6-methyl-2-[(4-methylpiperazin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.288882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15305501
• LogD (pH = 7.4): 1.5854385
• Log P: 2.2107449
• 摩尔折射率: 81.072 cm^3
• 极化性: 32.728016 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.55
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2