N-[3-(pyrrolidin-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 257927
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: C(=O)(C1CCNCC1)NCCCN1CCCC1
• Canonical SMILES: O=C(C1CCNCC1)NCCCN1CCCC1
• InChI: InChI=1S/C13H25N3O/c17-13(12-4-7-14-8-5-12)15-6-3-11-16-9-1-2-10-16/h12,14H,1-11H2,(H,15,17)
• InChIKey: YTEIJXHUNFUXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyrrolidin-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(pyrrolidin-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08443397
• PubChem SID: 164313837
• PubChem CID: 16770119

CALCULATED PROPERTIES

• Acid pKa: 16.219896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.7822456
• LogD (pH = 7.4): -4.7937016
• Log P: -0.21863265
• Molar Refractivity: 70.2197 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%