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

• ChemBase ID: 860072
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: c12c(non1)ccc(c2)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc2c(c1)non2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H23N5O3/c30-24(26-21-7-1-2-8-23(21)31-19-6-3-11-25-14-19)18-5-4-12-29(16-18)15-17-9-10-20-22(13-17)28-32-27-20/h1-3,6-11,13-14,18H,4-5,12,15-16H2,(H,26,30)
• InChIKey: YRSAQZQQNBTXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31103042
• LogD (pH = 7.4): 2.1123319
• Log P: 3.2106001
• Molar Refractivity: 121.2666 cm^3
• Polarizability: 46.87663 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: 3.44
• LOG S: -3.8
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6