8-fluoro-N-[1-(phenylcarbamoyl)piperidin-4-yl]quinoline-2-carboxamide

• ChemBase编号: 339142
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1c(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H21FN4O2/c23-18-8-4-5-15-9-10-19(26-20(15)18)21(28)24-17-11-13-27(14-12-17)22(29)25-16-6-2-1-3-7-16/h1-10,17H,11-14H2,(H,24,28)(H,25,29)
• InChIKey: REJMMNKYEWJISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(phenylcarbamoyl)piperidin-4-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(phenylcarbamoyl)piperidin-4-yl]quinoline-2-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-8-fluoroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.415553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8951685
• LogD (pH = 7.4): 2.895168
• Log P: 2.8951685
• 摩尔折射率: 108.6529 cm^3
• 极化性: 41.68699 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.42
• LOG S: -4.13
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3