N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 832690
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c1-24-10-12-25(13-11-24)21(8-4-5-9-21)15-22-20(27)17-14-19(26)23-18-7-3-2-6-16(17)18/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H,22,27)(H,23,26)
• InChIKey: CROISEFZFGFJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2148805
• LogD (pH = 7.4): 0.5396567
• Log P: 1.6491977
• Molar Refractivity: 108.3693 cm^3
• Polarizability: 41.046787 Å^3
• Polar Surface Area: 64.68 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: 0.69
• LOG S: -2.48
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4