1-[(8-methoxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 684353
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H27N5O2/c1-33-24-8-4-6-19-9-10-21(28-25(19)24)18-30-16-3-2-7-23(30)26(32)29-20-11-13-22(14-12-20)31-17-5-15-27-31/h4-6,8-15,17,23H,2-3,7,16,18H2,1H3,(H,29,32)
• InChIKey: IIQRMHQQMPHEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(8-methoxyquinolin-2-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(8-methoxy-2-quinolinyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.168167
• LogD (pH = 7.4): 4.0211205
• Log P: 4.056524
• 摩尔折射率: 129.0739 cm^3
• 极化性: 51.05057 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5