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

• ChemBase ID: 463323
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1ccccc1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-2-27-20(16-26-15-11-22-17-26)23-24-21(27)19-9-13-25(14-10-19)12-8-18-6-4-3-5-7-18/h3-7,11,15,17,19H,2,8-10,12-14,16H2,1H3
• InChIKey: BYOPNQOLDHYVJH-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-phenylethyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7757331
• LogD (pH = 7.4): 0.22870347
• Log P: 2.0004787
• Molar Refractivity: 110.2 cm^3
• Polarizability: 41.164516 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: 2.43
• LOG S: -2.92
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7