2-methoxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]quinoline-4-carboxamide

• ChemBase编号: 769231
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)NC1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)20(25)23-10-8-14(9-11-23)21-19(24)16-12-18(26-3)22-17-7-5-4-6-15(16)17/h4-7,12-14H,8-11H2,1-3H3,(H,21,24)
• InChIKey: ZXGLIRGOXCCYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(2-methylpropanoyl)piperidin-4-yl]quinoline-4-carboxamide
• 别名: N-(1-isobutyrylpiperidin-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): 2.139217
• LogD (pH = 7.4): 2.1392255
• Log P: 2.1392257
• 摩尔折射率: 99.6548 cm^3
• 极化性: 39.350437 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4