1-[4-(6-methyl-4-methylideneoxan-2-yl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 181941
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: O1C(CC(=C)CC1C)c1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)C1CC(=C)CC(O1)C
• InChI: InChI=1S/C21H31NO3/c1-16-12-17(2)25-21(13-16)18-6-8-20(9-7-18)24-15-19(23)14-22-10-4-3-5-11-22/h6-9,17,19,21,23H,1,3-5,10-15H2,2H3
• InChIKey: NHCUSKSOSKGMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6-methyl-4-methylideneoxan-2-yl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-(6-methyl-4-methylideneoxan-2-yl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

Database IDs

• PubChem SID: 164237851
• PubChem CID: 3732314

CALCULATED PROPERTIES

• Acid pKa: 14.079127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09767408
• LogD (pH = 7.4): 1.7667124
• Log P: 3.1961086
• Molar Refractivity: 100.769 cm^3
• Polarizability: 39.765156 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 4 Diastereomers
• Classification: Rare Derivatives of Natural Compounds