N-(1-benzylpiperidin-4-yl)-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 227979
• Molecular Formular: C20H30N2OS2
• Molecular Mass: 378.595
• Monoisotopic Mass: 378.17995559
• SMILES: N1(Cc2ccccc2)CCC(NC(=O)CCCCC2SSCC2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccc1)CCCCC1SSCC1
• InChI: InChI=1S/C20H30N2OS2/c23-20(9-5-4-8-19-12-15-24-25-19)21-18-10-13-22(14-11-18)16-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H,21,23)
• InChIKey: YEPHEPIDMVGMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-5-(1,2-dithiolan-3-yl)pentanamide

Database IDs

• PubChem SID: 164283889
• PubChem CID: 71755098

CALCULATED PROPERTIES

• Acid pKa: 15.875457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30700415
• LogD (pH = 7.4): 2.0314813
• Log P: 3.2817922
• Molar Refractivity: 111.154 cm^3
• Polarizability: 43.562675 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds