1-[(2H5)benzyl]piperidine-4-carbaldehyde

• ChemBase ID: 161925
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1cccc(c1)CN1CCC(CC1)C=O
• Canonical SMILES: O=CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
• InChIKey: SGIBOXBBPQRZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(^2H₅)benzyl]piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-[(^2H₅)benzyl]piperidine-4-carbaldehyde
• Synonyms: 1-(Phenyl-d5-methyl)-4-piperidinecarboxaldehyde; 1-(Benzyl-d5)-4-formylpiperidine; 4-Formyl-1-benzyl-d5-piperidine; N-(Phenyl-d5-methyl)piperidine-4-carboxaldehyde; N-(Benzyl-d5)-4-formylpiperidine; 1-(Benzyl-d5)-4-piperidine-carboxaldehyde

Database IDs

• PubChem SID: 162256060
• PubChem CID: 46780783

CALCULATED PROPERTIES

• Acid pKa: 14.913229
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0781827
• LogD (pH = 7.4): 0.665829
• Log P: 1.829137
• Molar Refractivity: 62.0572 cm^3
• Polarizability: 24.127316 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil