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

• ChemBase ID: 267295
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: C(=O)(c1[nH]ccc1)NC1CCNCC1.Cl
• Canonical SMILES: O=C(c1ccc[nH]1)NC1CCNCC1.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c14-10(9-2-1-5-12-9)13-8-3-6-11-7-4-8;/h1-2,5,8,11-12H,3-4,6-7H2,(H,13,14);1H
• InChIKey: RWIZVMUAAIEOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547552
• PubChem SID: 164323205
• PubChem CID: 47002985

CALCULATED PROPERTIES

• Acid pKa: 13.7934675
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.5289972
• LogD (pH = 7.4): -2.844679
• Log P: -0.3087944
• Molar Refractivity: 54.8258 cm^3
• Polarizability: 20.880783 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.325

Product Information

• Purity: 95%