2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 661941
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C16H24N4O2/c21-15(19-9-4-5-10-19)6-11-20-16(22)12-14(13-17-20)18-7-2-1-3-8-18/h12-13H,1-11H2
• InChIKey: NXXSLTQSYLXEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21389419
• LogD (pH = 7.4): 0.21389556
• Log P: 0.21389557
• Molar Refractivity: 86.6344 cm^3
• Polarizability: 32.075066 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.62
• LOG S: -1.95
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4