2-(3-methylbut-2-en-1-yl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 701127
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CC=C(C)C
• Canonical SMILES: CC(=CCn1ncc(cc1=O)N1CCCCC1)C
• InChI: InChI=1S/C14H21N3O/c1-12(2)6-9-17-14(18)10-13(11-15-17)16-7-4-3-5-8-16/h6,10-11H,3-5,7-9H2,1-2H3
• InChIKey: PJLOUUWVVYQKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.813937
• LogD (pH = 7.4): 1.8139386
• Log P: 1.8139386
• Molar Refractivity: 75.812 cm^3
• Polarizability: 27.644974 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -3.28
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3