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

• ChemBase ID: 580830
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C22H28N6/c1-18-23-12-16-28(18)17-21-24-25-22(26(21)2)20-10-14-27(15-11-20)13-6-9-19-7-4-3-5-8-19/h3-9,12,16,20H,10-11,13-15,17H2,1-2H3/b9-6+
• InChIKey: XOEOGTKGNIRBBL-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6747538
• LogD (pH = 7.4): 0.8760985
• Log P: 2.0879898
• Molar Refractivity: 115.4557 cm^3
• Polarizability: 42.842224 Å^3
• Polar Surface Area: 51.77 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: 2.18
• LOG S: -2.8
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6