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

• ChemBase ID: 377850
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: N1=C(C(=O)N2CC(Cc3ccc(F)cc3)(CO)CCC2)CCC(=O)N1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=NNC(=O)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c19-14-4-2-13(3-5-14)10-18(12-23)8-1-9-22(11-18)17(25)15-6-7-16(24)21-20-15/h2-5,23H,1,6-12H2,(H,21,24)
• InChIKey: IJXAWEHCPBUFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2113469
• LogD (pH = 7.4): 1.2113253
• Log P: 1.2113473
• Molar Refractivity: 90.4767 cm^3
• Polarizability: 34.467876 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -3.71
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4