1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 845511
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: c12c(non1)ccc(c2)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)non2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H23N5O3/c30-24(26-19-4-6-20(7-5-19)31-21-2-1-11-25-15-21)18-9-12-29(13-10-18)16-17-3-8-22-23(14-17)28-32-27-22/h1-8,11,14-15,18H,9-10,12-13,16H2,(H,26,30)
• InChIKey: INKWOZOMSYCYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23206095
• LogD (pH = 7.4): 2.045597
• Log P: 3.0546925
• Molar Refractivity: 121.4206 cm^3
• Polarizability: 46.874714 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: 3.22
• LOG S: -3.72
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6