1-{4-[(pyridin-3-yl)methoxy]phenyl}piperazine

• ChemBase ID: 812035
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: C1CNCCN1c1ccc(cc1)OCc1cnccc1
• Canonical SMILES: N1CCN(CC1)c1ccc(cc1)OCc1cccnc1
• InChI: InChI=1S/C16H19N3O/c1-2-14(12-18-7-1)13-20-16-5-3-15(4-6-16)19-10-8-17-9-11-19/h1-7,12,17H,8-11,13H2
• InChIKey: NQVGIYRLLXQAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(pyridin-3-yl)methoxy]phenyl}piperazine
• IUPAC Traditional name: 1-[4-(pyridin-3-ylmethoxy)phenyl]piperazine
• Synonyms: 1-[4-(PYRIDIN-3-YLMETHOXY)-PHENYL]-PIPERAZINE

Database IDs

• CAS Number: 862471-97-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1786183
• LogD (pH = 7.4): 0.38710156
• Log P: 1.8944907
• Molar Refractivity: 80.1609 cm^3
• Polarizability: 30.84691 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%