6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

• ChemBase ID: 128120
• Molecular Formular: C27H37N3OS
• Molecular Mass: 451.66718
• Monoisotopic Mass: 451.26573382
• SMILES: c1cccc2c1CCCC2NC(=O)CCCCCN1CCN(CC1)c1ccccc1SC
• Canonical SMILES: CSc1ccccc1N1CCN(CC1)CCCCCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H37N3OS/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31)
• InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
• IUPAC Traditional name: 6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
• Synonyms: LP-44

Database IDs

• CAS Number: 824958-12-5
• PubChem SID: 162222434
• PubChem CID: 11224758
• Wikipedia Title: LP-44

CALCULATED PROPERTIES

• Acid pKa: 15.887763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.036476
• LogD (pH = 7.4): 4.8074718
• Log P: 5.5794206
• Molar Refractivity: 137.5499 cm^3
• Polarizability: 52.95718 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false