1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase ID: 446830
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H26N6O/c1-24-15-22-23-19(24)13-16-7-10-25(11-8-16)14-20-21-9-12-26(20)17-3-5-18(27-2)6-4-17/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3
• InChIKey: PJASJABDJFORAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• Synonyms: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -1.96

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47945797
• LogD (pH = 7.4): 1.0440885
• Log P: 1.319425
• Molar Refractivity: 117.219 cm^3
• Polarizability: 40.826687 Å^3
• Polar Surface Area: 61.0 Å^2