1-(3-fluorobenzoyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase ID: 605454
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(F)ccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H23FN6O/c1-14-22-8-11-27(14)13-18-23-24-19(25(18)2)15-6-9-26(10-7-15)20(28)16-4-3-5-17(21)12-16/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3
• InChIKey: RQBZLLXKFBJJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-(3-fluorobenzoyl)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 1-(3-fluorobenzoyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.02772193
• LogD (pH = 7.4): 0.7550688
• Log P: 0.9773718
• Molar Refractivity: 105.6826 cm^3
• Polarizability: 38.572884 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.4
• LOG S: -2.33
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4