N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 790946
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H25N3O3/c1-13-5-6-17-15(10-13)16(11-18(24)21-17)19(25)20-7-9-22-8-3-2-4-14(22)12-23/h5-6,10-11,14,23H,2-4,7-9,12H2,1H3,(H,20,25)(H,21,24)
• InChIKey: XSTAGIPVZVCYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3790184
• LogD (pH = 7.4): 0.3951153
• Log P: 1.25706
• Molar Refractivity: 99.1621 cm^3
• Polarizability: 37.112553 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -3.1
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5