1-(furan-2-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 559087
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2occc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C24H26N2O3/c1-28-20-12-10-18(11-13-20)22-8-2-3-9-23(22)25-24(27)19-6-4-14-26(16-19)17-21-7-5-15-29-21/h2-3,5,7-13,15,19H,4,6,14,16-17H2,1H3,(H,25,27)
• InChIKey: GRFSCBVCSTWTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.17934
• LogD (pH = 7.4): 2.9121897
• Log P: 4.1277633
• Molar Refractivity: 115.0962 cm^3
• Polarizability: 45.153736 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -4.28
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5