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

• ChemBase ID: 476173
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c1(oc(nn1)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)c1nnc(o1)C
• InChI: InChI=1S/C15H16ClN3O2/c1-10-17-18-15(21-10)19-7-3-5-12(9-19)14(20)11-4-2-6-13(16)8-11/h2,4,6,8,12H,3,5,7,9H2,1H3
• InChIKey: HVHNASNGPPPIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
• Synonyms: (3-chlorophenyl)[1-(5-methyl-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): 2.4573455
• LogD (pH = 7.4): 2.457346
• Log P: 2.457346
• Molar Refractivity: 82.176 cm^3
• Polarizability: 30.228746 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.21
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3