2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-methoxyquinoline

• ChemBase编号: 865216
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c(N2CC(c3c(cn[nH]3)CC)CCC2)ccc2c1c(OC)ccc2
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C20H24N4O/c1-3-14-12-21-23-19(14)16-7-5-11-24(13-16)18-10-9-15-6-4-8-17(25-2)20(15)22-18/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,21,23)
• InChIKey: UAGOOXJRIWRSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-methoxyquinoline
• IUPAC传统名: 2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-8-methoxyquinoline
• 别名: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 15.422239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.078286
• LogD (pH = 7.4): 4.0925136
• Log P: 4.092698
• 摩尔折射率: 101.1555 cm^3
• 极化性: 39.023403 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.87
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4