2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}oxane-2-carboxamide

• ChemBase ID: 864489
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2(OCCCC2)C)CC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H28N4O3/c1-18(7-3-4-10-25-18)17(24)19-12-14-5-8-22(9-6-14)15-11-16(23)21(2)20-13-15/h11,13-14H,3-10,12H2,1-2H3,(H,19,24)
• InChIKey: SNUXMTZYDSRJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}oxane-2-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}oxane-2-carboxamide
• Synonyms: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41391695
• LogD (pH = 7.4): 0.4139183
• Log P: 0.41391832
• Molar Refractivity: 97.2494 cm^3
• Polarizability: 36.46371 Å^3
• Polar Surface Area: 74.24 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: 0.96
• LOG S: -2.56
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4