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

• ChemBase ID: 363335
• Molecular Formular: C25H23FN4O2
• Molecular Mass: 430.4741232
• Monoisotopic Mass: 430.18050422
• SMILES: c12c(CN3CCC(C(=O)Nc4cc(c5cc(F)ccc5)ccc4)CC3)cccc1non2
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C25H23FN4O2/c26-21-7-1-4-18(14-21)19-5-2-8-22(15-19)27-25(31)17-10-12-30(13-11-17)16-20-6-3-9-23-24(20)29-32-28-23/h1-9,14-15,17H,10-13,16H2,(H,27,31)
• InChIKey: LZNXWKXHPLCEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5988374
• LogD (pH = 7.4): 3.327127
• Log P: 4.562005
• Molar Refractivity: 122.6893 cm^3
• Polarizability: 48.04869 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.71
• LOG S: -5.15
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5