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

• ChemBase ID: 730423
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: N1=C(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O2/c17-11-3-5-12(6-4-11)18-13-2-1-9-21(10-13)16(23)14-7-8-15(22)20-19-14/h3-6,13,18H,1-2,7-10H2,(H,20,22)
• InChIKey: LTDGPKIXASFOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6422825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0187802
• LogD (pH = 7.4): 1.0598968
• Log P: 1.0604695
• Molar Refractivity: 84.4883 cm^3
• Polarizability: 31.308046 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -4.29
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3