3-(piperidine-1-carbonyl)piperidine

• ChemBase ID: 15740
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1CC(CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCCNC1
• InChI: InChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2
• InChIKey: OSZRYTYCKGZYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)piperidine; 1-(piperidine-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)piperidine; 1-(piperidine-3-carbonyl)piperidine
• Synonyms: 1-(Piperidin-3-ylcarbonyl)piperidine; 1-(3-piperidinylcarbonyl)piperidine; Piperidin-1-yl(piperidin-3-yl)methanone; 1,3'-Carbonyldi(piperidine); 1-(piperidin-3-ylcarbonyl)piperidine hydrochloride

Database IDs

• CAS Number: 40576-21-4
• MDL Number: MFCD01716373; MFCD01580193
• PubChem SID: 160979047
• PubChem CID: 218422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6590807
• LogD (pH = 7.4): -1.6406491
• Log P: 0.5269153
• Molar Refractivity: 56.6789 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.674

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl