1-{2-[1-(pyridazine-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 467582
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)c1nnccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)c1cccnn1
• InChI: InChI=1S/C16H22N4O2/c21-15-7-4-10-19(15)12-8-13-5-1-2-11-20(13)16(22)14-6-3-9-17-18-14/h3,6,9,13H,1-2,4-5,7-8,10-12H2
• InChIKey: WAMXSQOIZFLMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(pyridazine-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(pyridazine-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[1-(3-pyridazinylcarbonyl)-2-piperidinyl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09772068
• LogD (pH = 7.4): -0.097719066
• Log P: -0.09771904
• Molar Refractivity: 84.1274 cm^3
• Polarizability: 31.423588 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.97
• LOG S: -1.89
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4