5-[4-(aminomethyl)piperidin-1-yl]-2-(cyclobutylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 855983
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CC1CCC1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CC1CCC1
• InChI: InChI=1S/C15H24N4O/c16-9-12-4-6-18(7-5-12)14-8-15(20)19(17-10-14)11-13-2-1-3-13/h8,10,12-13H,1-7,9,11,16H2
• InChIKey: BKSRDFLCKJUJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.524983
• LogD (pH = 7.4): -2.1123533
• Log P: 0.4992509
• Molar Refractivity: 81.2946 cm^3
• Polarizability: 30.528193 Å^3
• Polar Surface Area: 61.93 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: 0.7
• LOG S: -1.81
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4