3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinoline

• ChemBase编号: 601490
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(c2cc3c(nc2)cccc3)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H20N4O/c1-22-8-6-13(7-9-22)10-17-20-18(23-21-17)15-11-14-4-2-3-5-16(14)19-12-15/h2-5,11-13H,6-10H2,1H3
• InChIKey: VKODVVCXQHMJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinoline
• IUPAC传统名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinoline
• 别名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.04711616
• LogD (pH = 7.4): 1.6618329
• Log P: 3.126889
• 摩尔折射率: 100.6228 cm^3
• 极化性: 35.97504 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.1
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3