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

• ChemBase ID: 458098
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H26N6/c1-16-4-3-5-17(12-16)13-25-9-6-18(7-10-25)20-23-22-19(24(20)2)14-26-11-8-21-15-26/h3-5,8,11-12,15,18H,6-7,9-10,13-14H2,1-2H3
• InChIKey: TXAYMPUBZPODKY-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-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8058264
• LogD (pH = 7.4): 0.29415745
• Log P: 1.8684309
• Molar Refractivity: 105.7376 cm^3
• Polarizability: 39.31872 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -2.32
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5