6-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 569926
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: N1=C(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c19-15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)18(24)16-8-9-17(23)21-20-16/h1,3,5,11,14H,2,4,6-10,12H2,(H,21,23)
• InChIKey: ZWIWJWUPZYOSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5586858
• LogD (pH = 7.4): 2.5586643
• Log P: 2.5586863
• Molar Refractivity: 88.9049 cm^3
• Polarizability: 33.73513 Å^3
• Polar Surface Area: 61.77 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: 3.24
• LOG S: -5.11
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4