6-(3-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 650689
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c(=O)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H22N4O4/c1-27-16-4-2-3-14(11-16)12-22-9-10-23(13-19(22)26)18(25)8-6-15-5-7-17(24)21-20-15/h2-5,7,11H,6,8-10,12-13H2,1H3,(H,21,24)
• InChIKey: VGRLXCUWMKJQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)-2H-pyridazin-3-one
• Synonyms: 6-{3-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3179596
• LogD (pH = 7.4): -0.31825915
• Log P: -0.3179556
• Molar Refractivity: 99.7533 cm^3
• Polarizability: 37.646812 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.92
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 6