N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-methoxyquinoline-4-carboxamide

• ChemBase编号: 675139
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)NC1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H21N3O4/c1-27-19-13-16(15-5-2-3-6-17(15)23-19)20(25)22-14-8-10-24(11-9-14)21(26)18-7-4-12-28-18/h2-7,12-14H,8-11H2,1H3,(H,22,25)
• InChIKey: HHYBXBBQPFUOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-methoxyquinoline-4-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-methoxyquinoline-4-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-4-yl]-2-methoxyquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8101162
• LogD (pH = 7.4): 1.8101245
• Log P: 1.8101246
• 摩尔折射率: 103.5148 cm^3
• 极化性: 40.083427 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.53
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4