6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 760517
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1=C(C(=O)N2CC(CCc3c(C)cccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-12-22(13-15)19(24)17-10-11-18(23)21-20-17/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,21,23)
• InChIKey: OJFCBXYJEYRBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9294052
• LogD (pH = 7.4): 2.9293838
• Log P: 2.9294057
• Molar Refractivity: 93.7297 cm^3
• Polarizability: 35.8026 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.98
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4