1-methyl-4-(pyrrolidine-2-carbonyl)piperazine

• ChemBase ID: 257041
• Molecular Formular: C10H19N3O
• Molecular Mass: 197.27736
• Monoisotopic Mass: 197.15281224
• SMILES: C(=O)(N1CCN(CC1)C)C1NCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN1
• InChI: InChI=1S/C10H19N3O/c1-12-5-7-13(8-6-12)10(14)9-3-2-4-11-9/h9,11H,2-8H2,1H3
• InChIKey: FXYNRDLXGBFSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pyrrolidine-2-carbonyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(pyrrolidine-2-carbonyl)piperazine
• Synonyms: 1-methyl-4-(pyrrolidin-2-ylcarbonyl)piperazine

Database IDs

• CAS Number: 116818-82-7
• MDL Number: MFCD06740214
• PubChem SID: 164312951
• PubChem CID: 14084856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9442487
• LogD (pH = 7.4): -3.0313773
• Log P: -0.6096123
• Molar Refractivity: 55.73 cm^3
• Polarizability: 21.952879 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.519

Product Information

• Purity: 95%