4-[(piperidin-4-yl)methyl]phenol

• ChemBase ID: 812474
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(ccc(cc1)CC1CCNCC1)O
• Canonical SMILES: Oc1ccc(cc1)CC1CCNCC1
• InChI: InChI=1S/C12H17NO/c14-12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-4,11,13-14H,5-9H2
• InChIKey: GHBKSHYCSYZXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(piperidin-4-yl)methyl]phenol
• IUPAC Traditional name: 4-(piperidin-4-ylmethyl)phenol
• Synonyms: 4-PIPERIDIN-4-YLMETHYL-PHENOL

Database IDs

• CAS Number: 66414-17-3

CALCULATED PROPERTIES

• Acid pKa: 10.022392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0115103
• LogD (pH = 7.4): -0.53560615
• Log P: 1.5591084
• Molar Refractivity: 58.0609 cm^3
• Polarizability: 22.716072 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%