2-{[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methylpiperidine

• ChemBase ID: 553959
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(nc(nn1CCc1ccccc1)CCOC)CC1N(C)CCCC1
• Canonical SMILES: COCCc1nn(c(n1)CC1CCCCN1C)CCc1ccccc1
• InChI: InChI=1S/C20H30N4O/c1-23-13-7-6-10-18(23)16-20-21-19(12-15-25-2)22-24(20)14-11-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3
• InChIKey: CDSTYABWBCNRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 2-{[5-(2-methoxyethyl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• Synonyms: 2-{[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 39.121235 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35351014
• LogD (pH = 7.4): 2.1287844
• Log P: 3.2916775
• Molar Refractivity: 113.6616 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.12