5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 763954
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c(noc1c1ccc(cc1)C)Cn1c(=O)cc(N2CCC(CC2)CN)cn1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-2-4-16(5-3-14)20-23-18(24-28-20)13-26-19(27)10-17(12-22-26)25-8-6-15(11-21)7-9-25/h2-5,10,12,15H,6-9,11,13,21H2,1H3
• InChIKey: YXWSTTYWIFLTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3-one
• Synonyms: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1841707
• LogD (pH = 7.4): -0.65592736
• Log P: 2.0152428
• Molar Refractivity: 119.6338 cm^3
• Polarizability: 40.64078 Å^3
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -3.32
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 5