N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-1-carboxamide

• ChemBase ID: 859967
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1c(N2CC(OCC2)CCNC(=O)N2CCCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(N1CCCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H27N5O3/c1-20-16(23)11-14(12-19-20)22-9-10-25-15(13-22)5-6-18-17(24)21-7-3-2-4-8-21/h11-12,15H,2-10,13H2,1H3,(H,18,24)
• InChIKey: XDCVIKDZXMUSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-1-carboxamide
• Synonyms: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.510413
• LogD (pH = 7.4): -0.51041174
• Log P: -0.5104117
• Molar Refractivity: 96.1676 cm^3
• Polarizability: 35.783405 Å^3
• Polar Surface Area: 77.48 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: 0.79
• LOG S: -2.42
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4