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

• ChemBase ID: 507000
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: n1c(noc1CN1CC(c2nc(n[nH]2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H19ClN6O/c1-11-19-16(22-21-11)13-3-2-8-24(9-13)10-15-20-17(23-25-15)12-4-6-14(18)7-5-12/h4-7,13H,2-3,8-10H2,1H3,(H,19,21,22)
• InChIKey: PPVXQKRHDYTDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.431593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7287035
• LogD (pH = 7.4): 3.294104
• Log P: 3.5648353
• Molar Refractivity: 108.3285 cm^3
• Polarizability: 36.6602 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -3.63
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4