2-[3-(pyridin-4-yl)propyl]azetidine-2-carboxamide

• ChemBase ID: 62618
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C1(C(=O)N)(NCC1)CCCc1ccncc1
• Canonical SMILES: NC(=O)C1(CCCc2ccncc2)CCN1
• InChI: InChI=1S/C12H17N3O/c13-11(16)12(6-9-15-12)5-1-2-10-3-7-14-8-4-10/h3-4,7-8,15H,1-2,5-6,9H2,(H2,13,16)
• InChIKey: IKWIENIHTCEUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)propyl]azetidine-2-carboxamide
• IUPAC Traditional name: 2-[3-(pyridin-4-yl)propyl]azetidine-2-carboxamide
• Synonyms: 2-(3-Pyridin-4-yl-propyl)-azetidine-2-carboxylic acid amide

Database IDs

• MDL Number: MFCD18381734
• PubChem SID: 162028357
• PubChem CID: 66509991

CALCULATED PROPERTIES

• Acid pKa: 15.864936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1668453
• LogD (pH = 7.4): -1.612704
• Log P: 0.33911046
• Molar Refractivity: 61.6193 cm^3
• Polarizability: 24.24653 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false