6,8-dimethyl-2-({4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 739715
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12c(nc(cc1O)CN1CCN(CCN3CCCC3)CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C22H32N4O/c1-17-13-18(2)22-20(14-17)21(27)15-19(23-22)16-26-11-9-25(10-12-26)8-7-24-5-3-4-6-24/h13-15H,3-12,16H2,1-2H3,(H,23,27)
• InChIKey: LQFPCHMRIXWNDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.101648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9446132
• LogD (pH = 7.4): 1.0707496
• Log P: 3.1486082
• 摩尔折射率: 111.6733 cm^3
• 极化性: 44.506275 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.37
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5