N-[4-(furan-2-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide

• ChemBase ID: 339672
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C(=O)(C1CN(CCCSC)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H26N2O2S/c1-25-14-4-12-22-11-2-5-17(15-22)20(23)21-18-9-7-16(8-10-18)19-6-3-13-24-19/h3,6-10,13,17H,2,4-5,11-12,14-15H2,1H3,(H,21,23)
• InChIKey: UVMHFIXWSRQXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[3-(methylthio)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18524767
• LogD (pH = 7.4): 1.4739593
• Log P: 3.569198
• Molar Refractivity: 105.8577 cm^3
• Polarizability: 41.63369 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: 4.47
• LOG S: -4.68
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6