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

• ChemBase ID: 464309
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-[(2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.059553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0032022
• LogD (pH = 7.4): 1.0032021
• Log P: 1.0032029
• Molar Refractivity: 104.9983 cm^3
• Polarizability: 39.05202 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.43
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4