2-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 549861
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-3-4-8-17(15)10-9-16-7-5-13-23(14-16)20(25)18-11-12-19(24)22(2)21-18/h3-4,6,8,11-12,16H,5,7,9-10,13-14H2,1-2H3
• InChIKey: ALRLFROFDMVYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridazin-3-one
• Synonyms: 2-methyl-6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.2784839
• Log P: 3.2784839
• Molar Refractivity: 99.6964 cm^3
• Polarizability: 37.401024 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2784836

供应商提供(Chembridge)

• Log P: 2.06
• LOG S: -5.06
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0