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

• ChemBase ID: 710877
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(CC(C)C)O)CC1)C
• Canonical SMILES: CC(CC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)O)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)8-15(22)17(24)18-10-13-4-6-21(7-5-13)14-9-16(23)20(3)19-11-14/h9,11-13,15,22H,4-8,10H2,1-3H3,(H,18,24)
• InChIKey: RGQSAMQUFWYVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pentanamide
• IUPAC Traditional name: 2-hydroxy-4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pentanamide
• Synonyms: 2-hydroxy-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09857652
• LogD (pH = 7.4): 0.09857716
• Log P: 0.09857792
• Molar Refractivity: 94.0651 cm^3
• Polarizability: 35.277454 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.2
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6