4-(1,2,4-oxadiazol-3-yl)-1-(2-phenylpropyl)piperidine

• ChemBase ID: 586404
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c(noc1)C1CCN(CC(c2ccccc2)C)CC1
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C16H21N3O/c1-13(14-5-3-2-4-6-14)11-19-9-7-15(8-10-19)16-17-12-20-18-16/h2-6,12-13,15H,7-11H2,1H3
• InChIKey: MNOWYQAFFSPBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,4-oxadiazol-3-yl)-1-(2-phenylpropyl)piperidine
• IUPAC Traditional name: 4-(1,2,4-oxadiazol-3-yl)-1-(2-phenylpropyl)piperidine
• Synonyms: 4-(1,2,4-oxadiazol-3-yl)-1-(2-phenylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19632486
• LogD (pH = 7.4): 1.4518876
• Log P: 3.0809999
• Molar Refractivity: 80.864 cm^3
• Polarizability: 30.401821 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.23
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4