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

• ChemBase ID: 474674
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C2CCN(CC2)C)cnn(c1=O)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-21-7-4-14(5-8-21)18(25)19-6-3-16-13-23(9-10-26-16)15-11-17(24)22(2)20-12-15/h11-12,14,16H,3-10,13H2,1-2H3,(H,19,25)
• InChIKey: DFVMMQGHYXWIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6241865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1435804
• LogD (pH = 7.4): -2.5123246
• Log P: -0.9879586
• Molar Refractivity: 101.2818 cm^3
• Polarizability: 37.993134 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.76
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5