N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 520666
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)CCC(C(=O)NCCc2oc(cc2)C)C1)CCCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17-9-11-20(27-17)13-14-23-22(26)19-10-12-21(25)24(16-19)15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9,11,19H,5,8,10,12-16H2,1H3,(H,23,26)
• InChIKey: HPQOZFHFNSJXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3859644
• LogD (pH = 7.4): 2.3859646
• Log P: 2.3859646
• Molar Refractivity: 105.5476 cm^3
• Polarizability: 40.495705 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.58
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8