1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase ID: 764476
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(oc(nn1)C(C)(C)C)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,3)17-20-21-18(25-17)22-10-6-7-14(12-22)13-24-16-9-5-8-15(11-16)23-4/h5,8-9,11,14H,6-7,10,12-13H2,1-4H3
• InChIKey: PBBSTZHHCXHGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC Traditional name: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(3-methoxyphenoxymethyl)piperidine
• Synonyms: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-[(3-methoxyphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.1952 cm^3
• Polarizability: 36.982822 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6662776
• LogD (pH = 7.4): 3.666278
• Log P: 3.666278

供应商提供(Chembridge)

• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -5.76