6-methyl-2-{2-oxo-2-[3-(2-phenylethyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 630371
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C20H25N3O2/c1-16-9-12-19(24)23(21-16)15-20(25)22-13-5-8-18(14-22)11-10-17-6-3-2-4-7-17/h2-4,6-7,9,12,18H,5,8,10-11,13-15H2,1H3
• InChIKey: YLLWQSYRIMCWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{2-oxo-2-[3-(2-phenylethyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-methyl-2-{2-oxo-2-[3-(2-phenylethyl)piperidin-1-yl]ethyl}pyridazin-3-one
• Synonyms: 6-methyl-2-{2-oxo-2-[3-(2-phenylethyl)-1-piperidinyl]ethyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.612923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2834516
• LogD (pH = 7.4): 2.2834516
• Log P: 2.2834516
• Molar Refractivity: 98.9449 cm^3
• Polarizability: 37.478336 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.49
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5