3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 15741
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: C(=O)(N1CCCC1)C1CNCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCNC1
• InChI: InChI=1S/C10H18N2O/c13-10(12-6-1-2-7-12)9-4-3-5-11-8-9/h9,11H,1-8H2
• InChIKey: AMOUVOLDCHVMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 3-(1-pyrrolidinylcarbonyl)piperidine; 3-(Pyrrolidin-1-ylcarbonyl)piperidine; 3-piperidinyl(1-pyrrolidinyl)methanone; 3-(pyrrolidin-1-ylcarbonyl)piperidine hydrochloride

Database IDs

• CAS Number: 35090-94-9
• MDL Number: MFCD11520873; MFCD05865122
• PubChem SID: 160979048
• PubChem CID: 2794682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1036494
• LogD (pH = 7.4): -2.0852177
• Log P: 0.08234662
• Molar Refractivity: 52.0779 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.232

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl