3-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 50475
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: N1(CCC2CNCCC2)CCCC1
• Canonical SMILES: C1CCC(CN1)CCN1CCCC1
• InChI: InChI=1S/C11H22N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h11-12H,1-10H2
• InChIKey: AHGBXHLBWUIIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 3-[2-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 3-[2-(1-Pyrrolidinyl)ethyl]piperidine

Database IDs

• MDL Number: MFCD13563028
• PubChem SID: 162055238
• PubChem CID: 15057312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.5617976
• LogD (pH = 7.4): -4.404826
• Log P: 1.1448945
• Molar Refractivity: 57.1045 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false