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

• ChemBase ID: 382709
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1ccccc1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-25-20(16-27-15-11-22-17-27)23-24-21(25)19-9-13-26(14-10-19)12-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,15,17,19H,5,8-10,12-14,16H2,1H3
• InChIKey: LTJSFJXYCBOCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7719411
• LogD (pH = 7.4): 0.10199993
• Log P: 2.0882394
• Molar Refractivity: 110.0524 cm^3
• Polarizability: 41.165474 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -2.95
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7