2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 768765
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c2nc3c(c(C(=O)N4CC(CCC4)C)c2C)cc(cc3)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N1CCCC(C1)C)C
• InChI: InChI=1S/C23H28N4O/c1-5-27-14-18(12-24-27)22-17(4)21(19-11-15(2)8-9-20(19)25-22)23(28)26-10-6-7-16(3)13-26/h8-9,11-12,14,16H,5-7,10,13H2,1-4H3
• InChIKey: OFSPDXYADGEODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-3,6-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-3,6-dimethyl-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): 4.488665
• LogD (pH = 7.4): 4.4888163
• Log P: 4.488818
• 摩尔折射率: 123.9633 cm^3
• 极化性: 45.051426 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: 4.22
• LOG S: -5.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3