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

• ChemBase ID: 601857
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: n1c(noc1C)C1CCN(Cc2cn(nc2)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C18H20ClN5O/c1-13-21-18(22-25-13)15-5-7-23(8-6-15)11-14-10-20-24(12-14)17-4-2-3-16(19)9-17/h2-4,9-10,12,15H,5-8,11H2,1H3
• InChIKey: YJNWPOPUTSYDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0686074
• LogD (pH = 7.4): 2.7690072
• Log P: 3.2221568
• Molar Refractivity: 99.2446 cm^3
• Polarizability: 37.508415 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -2.76
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4