1-{1-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,4-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 17295
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1(c(c(c(c1)C)C(=O)C)C)CC(CN1CCNCC1)O
• Canonical SMILES: OC(Cn1cc(c(c1C)C(=O)C)C)CN1CCNCC1
• InChI: InChI=1S/C15H25N3O2/c1-11-8-18(12(2)15(11)13(3)19)10-14(20)9-17-6-4-16-5-7-17/h8,14,16,20H,4-7,9-10H2,1-3H3
• InChIKey: XMPPMSGGOHTOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,4-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,4-dimethylpyrrol-3-yl}ethanone
• Synonyms: 1-[1-(2-Hydroxy-3-piperazin-1-yl-propyl)-2,4-dimethyl-1H-pyrrol-3-yl]-ethanone

Database IDs

• MDL Number: MFCD07186459
• PubChem SID: 160980602
• PubChem CID: 6489061

CALCULATED PROPERTIES

• Acid pKa: 14.415167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7501721
• LogD (pH = 7.4): -1.4265928
• Log P: 0.39981744
• Molar Refractivity: 81.0442 cm^3
• Polarizability: 31.05721 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false