6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(4-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 618855
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCC(CC2)C)c2c(nc(c3cn(nc3)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H26N4O/c1-4-16-5-6-20-18(11-16)19(22(27)26-9-7-15(2)8-10-26)12-21(24-20)17-13-23-25(3)14-17/h5-6,11-15H,4,7-10H2,1-3H3
• InChIKey: YGYDPEKPSJNBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(4-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 6-ethyl-4-(4-methylpiperidine-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 6-ethyl-4-[(4-methylpiperidin-1-yl)carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9851232
• LogD (pH = 7.4): 3.9852028
• Log P: 3.985204
• 摩尔折射率: 118.8515 cm^3
• 极化性: 43.286255 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 4.03
• LOG S: -5.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3