benzyl 2,5-diethylpiperazine-1-carboxylate hydrochloride

• ChemBase ID: 278398
• Molecular Formular: C16H25ClN2O2
• Molecular Mass: 312.8349
• Monoisotopic Mass: 312.16045573
• SMILES: N1(C(=O)OCc2ccccc2)CC(NCC1CC)CC.Cl
• Canonical SMILES: CCC1CNC(CN1C(=O)OCc1ccccc1)CC.Cl
• InChI: InChI=1S/C16H24N2O2.ClH/c1-3-14-11-18(15(4-2)10-17-14)16(19)20-12-13-8-6-5-7-9-13;/h5-9,14-15,17H,3-4,10-12H2,1-2H3;1H
• InChIKey: KDWBFQOPCKXYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,5-diethylpiperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: benzyl 2,5-diethylpiperazine-1-carboxylate hydrochloride
• Synonyms: benzyl 2,5-diethylpiperazine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD19982564
• PubChem SID: 164334308
• PubChem CID: 53626292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5290188
• LogD (pH = 7.4): 2.2596657
• Log P: 3.1030946
• Molar Refractivity: 79.1365 cm^3
• Polarizability: 31.437607 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 4.587

Product Information

• Purity: 95%