1-(furan-2-ylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide

• ChemBase ID: 743689
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C1(C(=O)NCCCc2c(O)cccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1ccccc1O
• InChI: InChI=1S/C20H26N2O3/c23-19-10-2-1-6-16(19)7-3-11-21-20(24)17-8-4-12-22(14-17)15-18-9-5-13-25-18/h1-2,5-6,9-10,13,17,23H,3-4,7-8,11-12,14-15H2,(H,21,24)
• InChIKey: LWDAJLMLNDTFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[3-(2-hydroxyphenyl)propyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.436126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16839439
• LogD (pH = 7.4): 1.5616406
• Log P: 2.4827297
• Molar Refractivity: 97.8879 cm^3
• Polarizability: 37.807907 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -3.49
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7