1-cyclopropanecarbonyl-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 785705
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(C(=O)NCc2c3c(nccc3)ccc2C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H25N3O2/c1-14-4-7-19-17(3-2-10-22-19)18(14)13-23-20(25)15-8-11-24(12-9-15)21(26)16-5-6-16/h2-4,7,10,15-16H,5-6,8-9,11-13H2,1H3,(H,23,25)
• InChIKey: XZRDTHPMDUSMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[(6-methyl-5-quinolinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.593129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0545793
• LogD (pH = 7.4): 2.0818925
• Log P: 2.0822532
• 摩尔折射率: 100.3344 cm^3
• 极化性: 39.922825 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4