1-{5-[3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 271829
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(C(=O)N2CC(CO)CCC2)cc(c[nH]1)C(=O)C
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1[nH]cc(c1)C(=O)C
• InChI: InChI=1S/C13H18N2O3/c1-9(17)11-5-12(14-6-11)13(18)15-4-2-3-10(7-15)8-16/h5-6,10,14,16H,2-4,7-8H2,1H3
• InChIKey: WVLQEQVQSHLUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl}ethanone
• Synonyms: 1-(5-{[3-(hydroxymethyl)piperidin-1-yl]carbonyl}-1H-pyrrol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12485006
• PubChem SID: 164327739
• PubChem CID: 43403806

CALCULATED PROPERTIES

• Acid pKa: 10.622958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3510155
• LogD (pH = 7.4): -0.3512621
• Log P: -0.35101193
• Molar Refractivity: 68.4124 cm^3
• Polarizability: 25.591896 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.99

Product Information

• Purity: 95%