4-(piperidin-4-yl)butanal

• ChemBase ID: 4214
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: O=CCCCC1CCNCC1
• Canonical SMILES: O=CCCCC1CCNCC1
• InChI: InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
• InChIKey: HADYAKDSDIXWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)butanal
• IUPAC Traditional name: @4-piperidin-4-ylbutanal
• Synonyms: 4-PIPERIDIN-4-YLBUTANAL

Database IDs

• PubChem SID: 46507808; 160967646
• PubChem CID: 11840929

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4295728
• LogD (pH = 7.4): -1.9076228
• Log P: 0.79935473
• Molar Refractivity: 45.927 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.75
• LOG S: -1.89
• Solubility (Water): 1.98e+00 g/l

DETAILS

DrugBank - DB04654

Drug information: experimental