2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-methoxy-4-methylquinoline

• ChemBase编号: 540510
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(N2CCC(c3c(cn[nH]3)CC)CC2)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C21H26N4O/c1-4-15-13-22-24-20(15)16-8-10-25(11-9-16)19-12-14(2)17-6-5-7-18(26-3)21(17)23-19/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,22,24)
• InChIKey: NGYCPXNDFPLJPY-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]-8-methoxy-4-methylquinoline
• IUPAC传统名: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-8-methoxy-4-methylquinoline
• 别名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-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): 4.4827194
• LogD (pH = 7.4): 4.563428
• Log P: 4.564563
• 摩尔折射率: 106.2955 cm^3
• 极化性: 40.787758 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: 3.05
• LOG S: -4.36
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4