2-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 840266
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)CCOCCO)c(cc(c2)C)C
• Canonical SMILES: OCCOCCN1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H29N3O3/c1-15-11-16(2)20-18(12-15)19(25)13-17(21-20)14-23-5-3-22(4-6-23)7-9-26-10-8-24/h11-13,24H,3-10,14H2,1-2H3,(H,21,25)
• InChIKey: GMEMIUFXYUYLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.548803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10347638
• LogD (pH = 7.4): 1.5679244
• Log P: 1.9870887
• 摩尔折射率: 103.449 cm^3
• 极化性: 41.286682 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.75
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7