2-(1-tert-butyl-1H-pyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 707275
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1cc(c2cn(nc2)C(C)(C)C)nc2c1cccc2)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C23H28N4O/c1-16-9-7-8-12-26(16)22(28)19-13-21(25-20-11-6-5-10-18(19)20)17-14-24-27(15-17)23(2,3)4/h5-6,10-11,13-16H,7-9,12H2,1-4H3
• InChIKey: GPDBIUAINNKQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-4-[(2-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): 4.210665
• LogD (pH = 7.4): 4.2107286
• Log P: 4.2107296
• 摩尔折射率: 122.8851 cm^3
• 极化性: 45.215515 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: 4.24
• LOG S: -5.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3