ethyl 2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 735292
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(nc(on1)CN1C(CC(=O)OCC)CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-2-30-23(29)17-21-15-9-10-16-28(21)18-22-26-25(27-31-22)24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21,24H,2,9-10,15-18H2,1H3
• InChIKey: QHJKGQZTSPHJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5906022
• LogD (pH = 7.4): 4.8131313
• Log P: 4.91058
• Molar Refractivity: 120.6735 cm^3
• Polarizability: 46.351334 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 4.59
• LOG S: -4.81