1-(3-fluoropropyl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 410134
• Molecular Formular: C17H23FN4O
• Molecular Mass: 318.3891232
• Monoisotopic Mass: 318.1855896
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCCF)c1ccccc1
• Canonical SMILES: FCCCn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C17H23FN4O/c18-9-4-12-21-17(23)22(15-5-2-1-3-6-15)16(20-21)13-14-7-10-19-11-8-14/h1-3,5-6,14,19H,4,7-13H2
• InChIKey: GPLSYJYBLJFYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropropyl)-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-(3-fluoropropyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 2-(3-fluoropropyl)-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1329821
• LogD (pH = 7.4): -0.6759897
• Log P: 2.098581
• Molar Refractivity: 87.2089 cm^3
• Polarizability: 33.407448 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.52
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5