1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 541538
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C18H23FN4O/c19-17-5-1-3-15(11-17)6-7-16-4-2-9-22(12-16)18(24)8-10-23-14-20-13-21-23/h1,3,5,11,13-14,16H,2,4,6-10,12H2
• InChIKey: PJBBESACGXHVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.450731
• LogD (pH = 7.4): 2.450971
• Log P: 2.450974
• Molar Refractivity: 102.6621 cm^3
• Polarizability: 34.344307 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -3.71
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6