2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-4-(3-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 828973
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CC(CCC2)C)c2c(nc(c3cn(nc3)CC)c1)cc(cc2)C
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C22H26N4O/c1-4-26-14-17(12-23-26)20-11-19(18-8-7-15(2)10-21(18)24-20)22(27)25-9-5-6-16(3)13-25/h7-8,10-12,14,16H,4-6,9,13H2,1-3H3
• InChIKey: RNPSVJJTOZHGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-7-methyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-4-[(3-methylpiperidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9752781
• LogD (pH = 7.4): 3.9753954
• Log P: 3.9753969
• 摩尔折射率: 118.9221 cm^3
• 极化性: 43.287018 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