4-[2-(3-phenylpropoxy)ethyl]piperidine

• ChemBase ID: 21148
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: N1CCC(CCOCCCc2ccccc2)CC1
• Canonical SMILES: C(CCc1ccccc1)OCCC1CCNCC1
• InChI: InChI=1S/C16H25NO/c1-2-5-15(6-3-1)7-4-13-18-14-10-16-8-11-17-12-9-16/h1-3,5-6,16-17H,4,7-14H2
• InChIKey: LSAORFPJNKAXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-phenylpropoxy)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(3-phenylpropoxy)ethyl]piperidine
• Synonyms: 4-[2-(3-Phenylpropoxy)ethyl]piperidine

Database IDs

• MDL Number: MFCD08688480
• PubChem SID: 160984455
• PubChem CID: 26192438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17835945
• LogD (pH = 7.4): 0.2780304
• Log P: 3.0532262
• Molar Refractivity: 76.6335 cm^3
• Polarizability: 30.192587 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false