(1-methyl-4-phenyl-1,2,3,6-tetrahydropyridin-3-yl)methanol

• ChemBase ID: 186354
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C1(=CCN(CC1CO)C)c1ccccc1
• Canonical SMILES: OCC1CN(C)CC=C1c1ccccc1
• InChI: InChI=1S/C13H17NO/c1-14-8-7-13(12(9-14)10-15)11-5-3-2-4-6-11/h2-7,12,15H,8-10H2,1H3
• InChIKey: XEKJYZSYCTXLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-4-phenyl-1,2,3,6-tetrahydropyridin-3-yl)methanol
• IUPAC Traditional name: (1-methyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol

Database IDs

• PubChem SID: 164242264
• PubChem CID: 3021101

CALCULATED PROPERTIES

• Acid pKa: 15.372649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4724123
• LogD (pH = 7.4): 0.29246625
• Log P: 1.3202709
• Molar Refractivity: 63.7712 cm^3
• Polarizability: 24.497314 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds