5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 306559
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1C(=O)CCC1CNCc1ccncc1
• Canonical SMILES: O=C1CCC(N1)CNCc1ccncc1
• InChI: InChI=1S/C11H15N3O/c15-11-2-1-10(14-11)8-13-7-9-3-5-12-6-4-9/h3-6,10,13H,1-2,7-8H2,(H,14,15)
• InChIKey: WUZSNDIVNHOFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• Synonyms: (5S)-5-{[(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

Database IDs

• CAS Number: 1177283-06-5
• MDL Number: MFCD09802299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3549113
• LogD (pH = 7.4): -1.8035111
• Log P: -0.37744495
• Molar Refractivity: 57.1082 cm^3
• Polarizability: 22.479803 Å^3
• Polar Surface Area: 54.02 Å^2