5-(piperidin-1-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 469930
• Molecular Formular: C12H16F3N3O2
• Molecular Mass: 291.2695496
• Monoisotopic Mass: 291.11946143
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C12H16F3N3O2/c13-12(14,15)10(19)8-18-11(20)6-9(7-16-18)17-4-2-1-3-5-17/h6-7,10,19H,1-5,8H2
• InChIKey: RVWDIJCIYJEJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(piperidin-1-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)pyridazin-3-one
• Synonyms: 5-(1-piperidinyl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7774523
• LogD (pH = 7.4): 0.7773357
• Log P: 0.77745384
• Molar Refractivity: 68.1064 cm^3
• Polarizability: 24.332098 Å^3
• Polar Surface Area: 56.14 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: 0.93
• LOG S: -2.12
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3