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

• ChemBase ID: 699322
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: c1(oc(C(=O)NCCCSC)cc1)C(N1CCCCC1)C
• Canonical SMILES: CSCCCNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C16H26N2O2S/c1-13(18-10-4-3-5-11-18)14-7-8-15(20-14)16(19)17-9-6-12-21-2/h7-8,13H,3-6,9-12H2,1-2H3,(H,17,19)
• InChIKey: CKJRBZOOGAIBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2563558
• LogD (pH = 7.4): 1.511291
• Log P: 2.2443843
• Molar Refractivity: 89.2423 cm^3
• Polarizability: 34.143883 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.27
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7