N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

• ChemBase ID: 5370
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: c1ccccc1CN1CCC(CC1)NC(=O)CCCS
• Canonical SMILES: SCCCC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
• InChIKey: XNIXPLIQGKQSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
• Synonyms: N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

Database IDs

• PubChem SID: 160968799; 99444205
• PubChem CID: 25134249

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.208036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0673813
• LogD (pH = 7.4): 0.6576778
• Log P: 1.7303029
• Molar Refractivity: 86.6115 cm^3
• Polarizability: 33.811733 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.41
• LOG S: -3.73
• Solubility (Water): 5.39e-02 g/l

DETAILS

DrugBank - DB07734

Drug information: experimental