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

• ChemBase ID: 508941
• Molecular Formular: C18H21ClN6O
• Molecular Mass: 372.85194
• Monoisotopic Mass: 372.146537
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN6O/c1-24-8-6-13(7-9-24)10-17-20-18(26-22-17)16-12-25(23-21-16)11-14-2-4-15(19)5-3-14/h2-5,12-13H,6-11H2,1H3
• InChIKey: HXXORVFTJGVOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3214455
• LogD (pH = 7.4): 2.0313935
• Log P: 3.4891832
• Molar Refractivity: 123.0073 cm^3
• Polarizability: 38.520683 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.59
• LOG S: -3.12
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5