1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 458217
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c12c(CN3CC(C(=O)Nc4ccc(c5occc5)cc4)CCC3)cccc1non2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc2c1non2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H22N4O3/c28-23(24-19-10-8-16(9-11-19)21-7-3-13-29-21)18-5-2-12-27(15-18)14-17-4-1-6-20-22(17)26-30-25-20/h1,3-4,6-11,13,18H,2,5,12,14-15H2,(H,24,28)
• InChIKey: VHRYEAHPBUNYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(2-furyl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5549922
• LogD (pH = 7.4): 2.2340584
• Log P: 3.6354573
• Molar Refractivity: 114.7098 cm^3
• Polarizability: 45.27173 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.7
• LOG S: -4.34
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5