4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine

• ChemBase ID: 855330
• Molecular Formular: C19H24FN7
• Molecular Mass: 369.4391632
• Monoisotopic Mass: 369.20772202
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(F)ccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)F)Cn1cncn1
• InChI: InChI=1S/C19H24FN7/c1-2-27-18(12-26-14-21-13-22-26)23-24-19(27)16-6-8-25(9-7-16)11-15-4-3-5-17(20)10-15/h3-5,10,13-14,16H,2,6-9,11-12H2,1H3
• InChIKey: OIOZQLJDSAJTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-fluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0682966
• LogD (pH = 7.4): 0.7041951
• Log P: 1.4906538
• Molar Refractivity: 115.8874 cm^3
• Polarizability: 38.189095 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.31
• LOG S: -2.0
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6