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

• ChemBase ID: 62951
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(C1(NCCC1)CCCc1ccncc1)N
• Canonical SMILES: NC(=O)C1(CCCc2ccncc2)CCCN1
• InChI: InChI=1S/C13H19N3O/c14-12(17)13(7-2-8-16-13)6-1-3-11-4-9-15-10-5-11/h4-5,9-10,16H,1-3,6-8H2,(H2,14,17)
• InChIKey: AWOZLZPQDJHDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381712
• PubChem SID: 162028690
• PubChem CID: 66510029

CALCULATED PROPERTIES

• Acid pKa: 15.936459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7225401
• LogD (pH = 7.4): -1.71082
• Log P: 0.85647315
• Molar Refractivity: 66.2639 cm^3
• Polarizability: 26.088028 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