(2S)-2-propylpiperidine

• ChemBase ID: 126683
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1[C@@H](CCC)CCCC1
• Canonical SMILES: CCC[C@H]1CCCCN1
• InChI: InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1
• InChIKey: NDNUANOUGZGEPO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-propylpiperidine
• IUPAC Traditional name: (+)-coniine
• Synonyms: Coniine

Database IDs

• CAS Number: 3238-60-6
• PubChem SID: 162221013
• PubChem CID: 441072
• CHEBI ID: 28322
• Chemspider ID: 389878
• KEGG ID: C06523
• Unique Ingredient Identifier: C479P32L2D
• Wikipedia Title: Coniine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1946206
• LogD (pH = 7.4): -0.8684037
• Log P: 2.0411537
• Molar Refractivity: 40.3792 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2°C
• Boiling Point: 166 - 167°C