benzyl N-(piperidin-3-yl)carbamate hydrochloride

• ChemBase ID: 288415
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: O=C(OCc1ccccc1)NC1CNCCC1.Cl
• Canonical SMILES: O=C(NC1CCCNC1)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c16-13(15-12-7-4-8-14-9-12)17-10-11-5-2-1-3-6-11;/h1-3,5-6,12,14H,4,7-10H2,(H,15,16);1H
• InChIKey: RAIJBIOKQJMHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(piperidin-3-yl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(piperidin-3-yl)carbamate hydrochloride
• Synonyms: Benzyl piperidin-3-ylcarbamate hydrochloride

Database IDs

• CAS Number: 1203260-55-2; 31648-54-1
• MDL Number: MFCD04038557
• PubChem SID: 180673946
• PubChem CID: 23024282

CALCULATED PROPERTIES

• Acid pKa: 14.742717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5369276
• LogD (pH = 7.4): -0.4543205
• Log P: 1.638313
• Molar Refractivity: 65.5344 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%