3-(3-chlorobenzoyl)-1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase ID: 436731
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(oc(nn1)C1CCC1)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H20ClN3O2/c19-15-8-2-6-13(10-15)16(23)14-7-3-9-22(11-14)18-21-20-17(24-18)12-4-1-5-12/h2,6,8,10,12,14H,1,3-5,7,9,11H2
• InChIKey: SYLVJJGGZOUAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidine
• Synonyms: (3-chlorophenyl)[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.092207
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6817105
• LogD (pH = 7.4): 3.681711
• Log P: 3.681711
• Molar Refractivity: 94.1762 cm^3
• Polarizability: 35.007442 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -4.3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4