1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 558546
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: C(=O)(C1CN(Cc2ncon2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nocn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H21N5O3/c26-20(15-5-4-10-25(12-15)13-19-22-14-27-24-19)23-17-7-1-2-8-18(17)28-16-6-3-9-21-11-16/h1-3,6-9,11,14-15H,4-5,10,12-13H2,(H,23,26)
• InChIKey: IHOGTQISPPCUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2863451
• LogD (pH = 7.4): 2.0568023
• Log P: 2.0819592
• Molar Refractivity: 105.3166 cm^3
• Polarizability: 39.367462 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.96
• LOG S: -2.79
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6