6-ethoxy-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 786010
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H28N4O/c1-2-27-21-6-7-22-19(16-21)4-5-20(24-22)17-25-13-8-18(9-14-25)10-15-26-12-3-11-23-26/h3-7,11-12,16,18H,2,8-10,13-15,17H2,1H3
• InChIKey: JTOPDBSMQYWSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 6-ethoxy-2-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• 别名: 6-ethoxy-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87561005
• LogD (pH = 7.4): 2.6466558
• Log P: 3.417864
• 摩尔折射率: 119.132 cm^3
• 极化性: 43.189384 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.54
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7