4-[3-(3-chlorophenoxymethyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase ID: 402408
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c1(n(nc(n1)COc1cc(Cl)ccc1)C1CCN(CC1)C)C1COCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1C1CCOC1)COc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-23-8-5-16(6-9-23)24-19(14-7-10-25-12-14)21-18(22-24)13-26-17-4-2-3-15(20)11-17/h2-4,11,14,16H,5-10,12-13H2,1H3
• InChIKey: FEVSBIFWFGFLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-chlorophenoxymethyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC Traditional name: 4-[3-(3-chlorophenoxymethyl)-5-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• Synonyms: 4-[3-[(3-chlorophenoxy)methyl]-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.48527247
• LogD (pH = 7.4): 1.2794706
• Log P: 2.5096025
• Molar Refractivity: 113.4143 cm^3
• Polarizability: 39.270206 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.45
• LOG S: -3.03
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5