3-(2-phenylethyl)piperidine

• ChemBase ID: 50197
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: C1CCC(CN1)CCc1ccccc1
• InChI: InChI=1S/C13H19N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-3,5-6,13-14H,4,7-11H2
• InChIKey: OIBFPCCMZAPUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)piperidine
• IUPAC Traditional name: 3-(2-phenylethyl)piperidine
• Synonyms: 3-Phenethylpiperidine; 3-(2-phenylethyl)piperidine; 3-Phenethyl-piperidine

Database IDs

• CAS Number: 136423-13-7
• MDL Number: MFCD06738886
• PubChem SID: 162054960
• PubChem CID: 12443047

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.4
• LOG S: -2.48
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18897349
• LogD (pH = 7.4): 0.18535429
• Log P: 3.0454018
• Molar Refractivity: 60.604 cm^3
• Polarizability: 24.007406 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%