2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methoxy-4-methylquinoline

• ChemBase编号: 851675
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc2c(c(c1)C)cc(cc2)OC)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)OC
• InChI: InChI=1S/C21H26N4O/c1-4-15-13-22-24-21(15)16-7-9-25(10-8-16)20-11-14(2)18-12-17(26-3)5-6-19(18)23-20/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,22,24)
• InChIKey: ALFUXRZILGJOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methoxy-4-methylquinoline
• IUPAC传统名: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-methoxy-4-methylquinoline
• 别名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methoxy-4-methylquinoline

理论计算性质

JChem

• Acid pKa: 15.499607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4446466
• LogD (pH = 7.4): 4.4907084
• Log P: 4.564563
• 摩尔折射率: 106.2955 cm^3
• 极化性: 40.78101 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: 3.38
• LOG S: -4.64
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4