N-[3-(benzylsulfanyl)propyl]-1-ethylpiperidine-3-carboxamide

• ChemBase ID: 709669
• Molecular Formular: C18H28N2OS
• Molecular Mass: 320.49272
• Monoisotopic Mass: 320.19223453
• SMILES: C1(C(=O)NCCCSCc2ccccc2)CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCCCSCc1ccccc1
• InChI: InChI=1S/C18H28N2OS/c1-2-20-12-6-10-17(14-20)18(21)19-11-7-13-22-15-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,19,21)
• InChIKey: ABQQPVLOVCKGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzylsulfanyl)propyl]-1-ethylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(benzylsulfanyl)propyl]-1-ethylpiperidine-3-carboxamide
• Synonyms: N-[3-(benzylthio)propyl]-1-ethylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.113949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5487736
• LogD (pH = 7.4): 0.7783737
• Log P: 2.8216605
• Molar Refractivity: 96.1826 cm^3
• Polarizability: 37.50904 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -3.88
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8