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

• ChemBase编号: 753062
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C23H28N4O/c1-5-18-8-6-7-11-27(18)23(28)20-12-21(17-13-24-26(4)14-17)25-22-16(3)15(2)9-10-19(20)22/h9-10,12-14,18H,5-8,11H2,1-4H3
• InChIKey: FIYAYVLPLMJYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpiperidine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(2-ethylpiperidine-1-carbonyl)-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(2-ethylpiperidin-1-yl)carbonyl]-7,8-dimethyl-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): 4.7060175
• LogD (pH = 7.4): 4.7061334
• Log P: 4.706135
• 摩尔折射率: 123.6859 cm^3
• 极化性: 45.052612 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