N-[2-(ethylsulfanyl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 775464
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C16H24N2OS/c1-2-20-10-9-18-16(19)14-6-3-5-13(11-14)15-7-4-8-17-12-15/h3,5-6,11,15,17H,2,4,7-10,12H2,1H3,(H,18,19)
• InChIKey: FXQHSQXVPXTLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(ethylthio)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9401729
• LogD (pH = 7.4): -0.19801264
• Log P: 2.27598
• Molar Refractivity: 87.3008 cm^3
• Polarizability: 33.517403 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.003089

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.59
• LOG S: -3.54
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6