methyl 1-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate

• ChemBase ID: 861502
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2cc(ccc2)C)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)13-18-22-21-17(27-18)9-10-19(24)23-11-4-3-8-16(23)20(25)26-2/h5-7,12,16H,3-4,8-11,13H2,1-2H3
• InChIKey: LBYUUFOGAQADTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• Synonyms: methyl 1-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7000482
• LogD (pH = 7.4): 1.7000482
• Log P: 1.7000482
• Molar Refractivity: 100.878 cm^3
• Polarizability: 38.25613 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.96
• LOG S: -4.64
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6