1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase ID: 851748
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-24-18(14-25-11-9-21-15-25)22-23-20(24)17-8-5-10-26(13-17)19(27)12-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3
• InChIKey: AUXNUDJJAXHKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC Traditional name: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethanone
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(phenylacetyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.12
• LOG S: -2.81
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 104.9229 cm^3
• Polarizability: 39.160534 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3222069
• LogD (pH = 7.4): 0.7869686
• Log P: 0.847678