1-methyl-N-(piperidin-4-yl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 267298
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=O)(c1n(ccc1)C)NC1CCNCC1
• Canonical SMILES: O=C(c1cccn1C)NC1CCNCC1
• InChI: InChI=1S/C11H17N3O/c1-14-8-2-3-10(14)11(15)13-9-4-6-12-7-5-9/h2-3,8-9,12H,4-7H2,1H3,(H,13,15)
• InChIKey: JHIRZYVYYUQGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(piperidin-4-yl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-(piperidin-4-yl)pyrrole-2-carboxamide
• Synonyms: 1-methyl-N-(piperidin-4-yl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD11642823
• PubChem SID: 164323208
• PubChem CID: 43345797

CALCULATED PROPERTIES

• Acid pKa: 15.858167
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3053212
• LogD (pH = 7.4): -2.621003
• Log P: -0.08511833
• Molar Refractivity: 59.7225 cm^3
• Polarizability: 22.639565 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.165

Product Information

• Purity: 95%