1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 457997
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(nnc(o1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-6-2-4-14(10-16)18(23)15-5-3-9-22(11-15)12-17-20-21-19(25-17)13-7-8-13/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3
• InChIKey: FSULLZZQMZFMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• Synonyms: {1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347803
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.811928
• LogD (pH = 7.4): 1.6625211
• Log P: 1.6976956
• Molar Refractivity: 95.2014 cm^3
• Polarizability: 36.019028 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.25
• LOG S: -2.6
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6