3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,8-dimethylquinoline

• ChemBase编号: 787723
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C22H26N4O/c1-4-16-13-23-25-21(16)17-8-10-26(11-9-17)22(27)19-12-18-7-5-6-14(2)20(18)24-15(19)3/h5-7,12-13,17H,4,8-11H2,1-3H3,(H,23,25)
• InChIKey: ZSCCVGRDPLDWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,8-dimethylquinoline
• IUPAC传统名: 3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,8-dimethylquinoline
• 别名: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,8-dimethylquinoline

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4371984
• LogD (pH = 7.4): 3.4489434
• Log P: 3.449095
• 摩尔折射率: 108.5535 cm^3
• 极化性: 41.805737 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3