2-(1-tert-butyl-1H-pyrazol-4-yl)-4-(3-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 688548
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn(nc1)C(C)(C)C)c1nc2c(c(C(=O)N3CC(CCC3)C)c1)cccc2
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C23H28N4O/c1-16-8-7-11-26(14-16)22(28)19-12-21(25-20-10-6-5-9-18(19)20)17-13-24-27(15-17)23(2,3)4/h5-6,9-10,12-13,15-16H,7-8,11,14H2,1-4H3
• InChIKey: PWMOWMDRTQLQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-4-(3-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-tert-butylpyrazol-4-yl)-4-(3-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(1-tert-butyl-1H-pyrazol-4-yl)-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): 4.1590624
• LogD (pH = 7.4): 4.1591263
• Log P: 4.159127
• 摩尔折射率: 122.9379 cm^3
• 极化性: 45.215527 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