1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 789875
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-23-14-17(19(25)16-6-2-3-7-18(16)23)20(26)22-21(8-4-5-9-21)15-24-10-12-27-13-11-24/h2-3,6-7,14H,4-5,8-13,15H2,1H3,(H,22,26)
• InChIKey: OXANZNWPVPDIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxoquinoline-3-carboxamide
• Synonyms: 1-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.200618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9100762
• LogD (pH = 7.4): 1.8262504
• Log P: 1.8684535
• Molar Refractivity: 105.4431 cm^3
• Polarizability: 40.14024 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.55
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4