N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 860654
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-22-16-7-3-2-5-13(16)11-15(19(22)26)18(25)21-8-10-23-9-4-6-14(12-23)17(20)24/h2-3,5,7,11,14H,4,6,8-10,12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: UIFRINPKUXDKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxoquinoline-3-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9017773
• LogD (pH = 7.4): -1.1388714
• Log P: -0.09409504
• Molar Refractivity: 99.2575 cm^3
• Polarizability: 37.792675 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.14
• LOG S: -2.99
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5