2,5-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-3-carboxamide

• ChemBase ID: 486393
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(C(=O)NC2CN(CCCc3ccccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NC1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H28N2O2/c1-16-14-20(17(2)25-16)21(24)22-19-11-7-13-23(15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3,(H,22,24)
• InChIKey: GSBWFPRIKGXNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-3-carboxamide
• Synonyms: 2,5-dimethyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74571836
• LogD (pH = 7.4): 2.5117457
• Log P: 3.5288424
• Molar Refractivity: 102.0448 cm^3
• Polarizability: 38.609184 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -4.78
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6