7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 373511
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C22H26N4O/c1-14-8-9-18-19(22(27)26-10-6-5-7-15(26)2)11-20(24-21(18)16(14)3)17-12-23-25(4)13-17/h8-9,11-13,15H,5-7,10H2,1-4H3
• InChIKey: FKRBHKORLUNXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(2-methylpiperidine-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 7,8-dimethyl-4-[(2-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): 4.183495
• LogD (pH = 7.4): 4.183611
• Log P: 4.1836123
• 摩尔折射率: 119.1619 cm^3
• 极化性: 43.206135 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2