N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase ID: 365539
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCc2sccc2)CC1)C
• Canonical SMILES: O=C(CCc1cccs1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N4O2S/c1-21-18(24)11-15(13-20-21)22-8-6-14(7-9-22)12-19-17(23)5-4-16-3-2-10-25-16/h2-3,10-11,13-14H,4-9,12H2,1H3,(H,19,23)
• InChIKey: XINUOEJENAXFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(thiophen-2-yl)propanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.548326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.28474
• LogD (pH = 7.4): 1.2847414
• Log P: 1.2847414
• Molar Refractivity: 100.5622 cm^3
• Polarizability: 37.37389 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6