1-(piperidin-4-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 24819
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)CCC1)CC1CCNCC1
• Canonical SMILES: O=C1CCCN1CC1CCNCC1
• InChI: InChI=1S/C10H18N2O/c13-10-2-1-7-12(10)8-9-3-5-11-6-4-9/h9,11H,1-8H2
• InChIKey: NDYUYNKSORUJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(piperidin-4-ylmethyl)pyrrolidin-2-one
• Synonyms: 1-(Piperidin-4-ylmethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 139726-90-2
• MDL Number: MFCD06408737
• PubChem SID: 160988126
• PubChem CID: 4712455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4728398
• LogD (pH = 7.4): -2.8051796
• Log P: -0.2515743
• Molar Refractivity: 52.129 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false