2-[2-(3-fluorophenyl)-2-oxoethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 525680
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H18FN3O2/c18-14-6-4-5-13(9-14)16(22)12-21-17(23)10-15(11-19-21)20-7-2-1-3-8-20/h4-6,9-11H,1-3,7-8,12H2
• InChIKey: JTMYGHBCBFXNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.652553
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8276168
• LogD (pH = 7.4): 1.8276168
• Log P: 1.8276168
• Molar Refractivity: 86.8119 cm^3
• Polarizability: 31.708385 Å^3
• Polar Surface Area: 52.98 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: 1.74
• LOG S: -2.99
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4