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

• ChemBase ID: 489671
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1(c(nnc1C1CCN(Cc2ccccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H26N6/c1-2-26-19(15-25-13-10-21-16-25)22-23-20(26)18-8-11-24(12-9-18)14-17-6-4-3-5-7-17/h3-7,10,13,16,18H,2,8-9,11-12,14-15H2,1H3
• InChIKey: CKRTVELDMLDEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9130659
• LogD (pH = 7.4): 0.21900025
• Log P: 1.7118174
• Molar Refractivity: 105.445 cm^3
• Polarizability: 39.396435 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: 1.91
• LOG S: -2.38
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6