3-[(furan-2-ylformamido)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase ID: 701921
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C(=O)(N1CC(CNC(=O)c2occc2)CCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-23(22-13-7-15-30-22)25-16-18-8-6-14-27(17-18)24(29)26-21-12-5-4-11-20(21)19-9-2-1-3-10-19/h1-5,7,9-13,15,18H,6,8,14,16-17H2,(H,25,28)(H,26,29)
• InChIKey: QRZABUNWGHYESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylformamido)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(furan-2-ylformamido)methyl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• Synonyms: N-2-biphenylyl-3-[(2-furoylamino)methyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.758043
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.418591
• LogD (pH = 7.4): 3.4185894
• Log P: 3.418591
• Molar Refractivity: 117.1335 cm^3
• Polarizability: 45.06697 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -6.16
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5