2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 595035
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2CC(CCC2)C)c2c(nc(c3cn(nc3)CC)c1)c(c(cc2)C)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N2CCCC(C2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O/c1-5-27-14-18(12-24-27)21-11-20(23(28)26-10-6-7-15(2)13-26)19-9-8-16(3)17(4)22(19)25-21/h8-9,11-12,14-15H,5-7,10,13H2,1-4H3
• InChIKey: DLDMMGKNCDYFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-7,8-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): 4.4887023
• LogD (pH = 7.4): 4.4888167
• Log P: 4.488818
• 摩尔折射率: 123.9633 cm^3
• 极化性: 45.05249 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: 4.47
• LOG S: -5.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3