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

• ChemBase ID: 605951
• Molecular Formular: C18H25ClN4O
• Molecular Mass: 348.8703
• Monoisotopic Mass: 348.17168912
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCOCc1nn(c(n1)Cc1ccccc1Cl)C1CCN(CC1)C
• InChI: InChI=1S/C18H25ClN4O/c1-3-24-13-17-20-18(12-14-6-4-5-7-16(14)19)23(21-17)15-8-10-22(2)11-9-15/h4-7,15H,3,8-13H2,1-2H3
• InChIKey: WWQYKIOLAQRIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0782701
• LogD (pH = 7.4): 1.6862131
• Log P: 2.9178421
• Molar Refractivity: 109.3804 cm^3
• Polarizability: 37.45803 Å^3
• Polar Surface Area: 43.18 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: 2.98
• LOG S: -3.28
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6