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

• ChemBase ID: 464349
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(F)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1F)Cn1cncc1
• InChI: InChI=1S/C20H23FN6O/c1-2-27-18(13-25-12-9-22-14-25)23-24-19(27)15-7-10-26(11-8-15)20(28)16-5-3-4-6-17(16)21/h3-6,9,12,14-15H,2,7-8,10-11,13H2,1H3
• InChIKey: RYHKDRAJWVPLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68564755
• LogD (pH = 7.4): 1.1504059
• Log P: 1.211115
• Molar Refractivity: 105.9905 cm^3
• Polarizability: 38.648735 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.23
• LOG S: -3.5
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5