N-(furan-2-ylmethyl)-1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 464309
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H21N3O4/c25-19-12-17(16-5-1-2-6-18(16)23-19)21(27)24-9-7-14(8-10-24)20(26)22-13-15-4-3-11-28-15/h1-6,11-12,14H,7-10,13H2,(H,22,26)(H,23,25)
• InChIKey: SQQRQSBVAZJVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-[(2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.059553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0032022
• LogD (pH = 7.4): 1.0032021
• Log P: 1.0032029
• 摩尔折射率: 104.9983 cm^3
• 极化性: 39.05202 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 0.54
• LOG S: -2.43
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 4