N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 376996
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: C(=O)(C1CCN(Cc2occc2)CC1)NCCSC1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCSC1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c22-19(20-10-14-24-18-6-2-1-3-7-18)16-8-11-21(12-9-16)15-17-5-4-13-23-17/h4-5,13,16,18H,1-3,6-12,14-15H2,(H,20,22)
• InChIKey: RIEKLXDSMCLJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1174359
• LogD (pH = 7.4): 1.8882934
• Log P: 2.848817
• Molar Refractivity: 100.3309 cm^3
• Polarizability: 39.152134 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: 2.84
• LOG S: -4.18
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7