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

• ChemBase ID: 812475
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(cc(ccc1)CC1CCNCC1)O
• Canonical SMILES: Oc1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C12H17NO/c14-12-3-1-2-11(9-12)8-10-4-6-13-7-5-10/h1-3,9-10,13-14H,4-8H2
• InChIKey: URJVOAQPKQPTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(piperidin-4-yl)methyl]phenol
• IUPAC Traditional name: 3-(piperidin-4-ylmethyl)phenol
• Synonyms: 3-PIPERIDIN-4-YLMETHYL-PHENOL

Database IDs

• CAS Number: 794501-02-3

CALCULATED PROPERTIES

• Acid pKa: 9.907477
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0110534
• LogD (pH = 7.4): -0.52387464
• Log P: 1.5016128
• Molar Refractivity: 58.0609 cm^3
• Polarizability: 22.71675 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%