3-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase ID: 16964
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N1(CC2CNCCC2)CCCC1
• Canonical SMILES: C1CCC(CN1)CN1CCCC1
• InChI: InChI=1S/C10H20N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h10-11H,1-9H2
• InChIKey: DJMGCHHOJIKYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)piperidine
• Synonyms: 3-Pyrrolidin-1-ylmethyl-piperidine; 3-(pyrrolidin-1-ylmethyl)piperidine

Database IDs

• CAS Number: 514842-98-9
• MDL Number: MFCD05022470
• PubChem SID: 160980271
• PubChem CID: 4341894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.518945
• LogD (pH = 7.4): -3.5383081
• Log P: 0.7418826
• Molar Refractivity: 52.4047 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false