1-{[2-(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-1,3-dioxolan-4-yl]methyl}piperidine

• ChemBase ID: 183032
• Molecular Formular: C22H37NO2
• Molecular Mass: 347.53468
• Monoisotopic Mass: 347.28242943
• SMILES: C12=C(CC(C(C3OC(CN4CCCCC4)CO3)C1)C)CCCC2(C)C
• Canonical SMILES: CC1CC2=C(CC1C1OCC(O1)CN1CCCCC1)C(CCC2)(C)C
• InChI: InChI=1S/C22H37NO2/c1-16-12-17-8-7-9-22(2,3)20(17)13-19(16)21-24-15-18(25-21)14-23-10-5-4-6-11-23/h16,18-19,21H,4-15H2,1-3H3
• InChIKey: GWNYATQURCVOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-1,3-dioxolan-4-yl]methyl}piperidine
• IUPAC Traditional name: 1-{[2-(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1,3-dioxolan-4-yl]methyl}piperidine

Database IDs

• PubChem SID: 164238942
• PubChem CID: 2832848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5143526
• LogD (pH = 7.4): 3.1986072
• Log P: 4.5849347
• Molar Refractivity: 103.1088 cm^3
• Polarizability: 41.01267 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds