2-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 816961
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H24N4O2/c27-21-13-18(17-8-2-3-9-19(17)25-21)22(28)24-15-20(16-7-6-10-23-14-16)26-11-4-1-5-12-26/h2-3,6-10,13-14,20H,1,4-5,11-12,15H2,(H,24,28)(H,25,27)
• InChIKey: MWFHXWMIZGKGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.370733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30067006
• LogD (pH = 7.4): 1.4213687
• Log P: 1.9405414
• 摩尔折射率: 110.2843 cm^3
• 极化性: 41.574375 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5