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

• ChemBase编号: 848615
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22-15-20(19-10-4-5-11-21(19)25-22)23(28)24-12-14-26-13-6-9-18(16-26)17-7-2-1-3-8-17/h1-5,7-8,10-11,15,18H,6,9,12-14,16H2,(H,24,28)(H,25,27)
• InChIKey: MPZZSPGKHHEMDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.057837877
• LogD (pH = 7.4): 1.8197178
• Log P: 2.8727505
• 摩尔折射率: 112.725 cm^3
• 极化性: 42.40561 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.47
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5