2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethan-1-ol

• ChemBase ID: 267303
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(c1n(ccc1)C)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C13H20N2O2/c1-14-8-4-6-12(14)13(17)15-9-3-2-5-11(15)7-10-16/h4,6,8,11,16H,2-3,5,7,9-10H2,1H3
• InChIKey: XJDZNUISZGGPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethanol
• Synonyms: 2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-2-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD13238049
• PubChem SID: 164323213
• PubChem CID: 47002989

CALCULATED PROPERTIES

• Acid pKa: 15.923278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77478904
• LogD (pH = 7.4): 0.77479047
• Log P: 0.77479047
• Molar Refractivity: 67.4327 cm^3
• Polarizability: 25.422804 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.785

Product Information

• Purity: 95%