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

• ChemBase ID: 540042
• Molecular Formular: C20H25ClN6
• Molecular Mass: 384.9057
• Monoisotopic Mass: 384.18292251
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(Cl)cc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)Cl)Cn1cncc1
• InChI: InChI=1S/C20H25ClN6/c1-2-27-19(14-26-12-9-22-15-26)23-24-20(27)17-7-10-25(11-8-17)13-16-3-5-18(21)6-4-16/h3-6,9,12,15,17H,2,7-8,10-11,13-14H2,1H3
• InChIKey: ZNQPMEOPTGJIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.51
• LOG S: -3.14
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 110.2498 cm^3
• Polarizability: 41.259872 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6201215
• LogD (pH = 7.4): 1.6004741
• Log P: 2.3158622