N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 279644
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: n1(c(ccc1C)CNC(=O)C1CCNCC1)C
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccc(n1C)C
• InChI: InChI=1S/C13H21N3O/c1-10-3-4-12(16(10)2)9-15-13(17)11-5-7-14-8-6-11/h3-4,11,14H,5-9H2,1-2H3,(H,15,17)
• InChIKey: BHPKPPOCNZJNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrrol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08444683
• PubChem SID: 164335554
• PubChem CID: 16228136

CALCULATED PROPERTIES

• Acid pKa: 15.942196
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7814102
• LogD (pH = 7.4): -2.1969824
• Log P: 0.44456136
• Molar Refractivity: 69.0895 cm^3
• Polarizability: 26.45217 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.133

Product Information

• Purity: 95%