1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase ID: 297684
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1cc(c(nc1)N1CCNCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCNCC1)N1CCCC1
• InChI: InChI=1S/C14H20N4O/c19-14(18-8-1-2-9-18)12-4-3-5-16-13(12)17-10-6-15-7-11-17/h3-5,15H,1-2,6-11H2
• InChIKey: BNEFTWFQCGUCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• Synonyms: 1-[3-(1-Pyrrolidinylcarbonyl)-2-pyridyl]piperazine; 1-[3-(吡咯烷基羰基)吡啶]哌嗪

Database IDs

• CAS Number: 902836-06-0
• MDL Number: MFCD08061071
• PubChem SID: 180683215
• PubChem CID: 24208867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.311855
• LogD (pH = 7.4): -0.71836555
• Log P: 0.6259363
• Molar Refractivity: 75.8114 cm^3
• Polarizability: 28.207651 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A