N-[3-(phenylsulfanyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 764680
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c1(oc(C(=O)NCCCSc2ccccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCCSc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H28N2O2S/c1-17(23-14-6-3-7-15-23)19-11-12-20(25-19)21(24)22-13-8-16-26-18-9-4-2-5-10-18/h2,4-5,9-12,17H,3,6-8,13-16H2,1H3,(H,22,24)
• InChIKey: YSZXSLOHAXCPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylsulfanyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[3-(phenylsulfanyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: N-[3-(phenylthio)propyl]-5-(1-piperidin-1-ylethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9065485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1215277
• LogD (pH = 7.4): 2.8891745
• Log P: 3.6222677
• Molar Refractivity: 109.1675 cm^3
• Polarizability: 41.880676 Å^3
• Polar Surface Area: 45.48 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: 3.82
• LOG S: -5.18
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8