6-ethoxy-2-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 531292
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(ncon1)C1CN(Cc2nc3c(cc(cc3)OCC)cc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCCC(C1)c1nocn1
• InChI: InChI=1S/C19H22N4O2/c1-2-24-17-7-8-18-14(10-17)5-6-16(21-18)12-23-9-3-4-15(11-23)19-20-13-25-22-19/h5-8,10,13,15H,2-4,9,11-12H2,1H3
• InChIKey: NNTKDMLBVIQAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-ethoxy-2-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline
• 别名: 6-ethoxy-2-{[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1883245
• LogD (pH = 7.4): 2.761451
• Log P: 3.0387657
• 摩尔折射率: 96.0943 cm^3
• 极化性: 37.76521 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.48
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5