1-(piperazine-1-carbonyl)piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 258960
• Molecular Formular: C11H20ClN3O3
• Molecular Mass: 277.7478
• Monoisotopic Mass: 277.1193192
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)N1CCNCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H19N3O3.ClH/c15-10(16)9-2-1-5-14(8-9)11(17)13-6-3-12-4-7-13;/h9,12H,1-8H2,(H,15,16);1H
• InChIKey: ORLKMTZQYMRLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazine-1-carbonyl)piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(piperazine-1-carbonyl)piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(piperazin-1-ylcarbonyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11857899
• PubChem SID: 164314870
• PubChem CID: 42962338

CALCULATED PROPERTIES

• Acid pKa: 4.182732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2377574
• LogD (pH = 7.4): -3.3460407
• Log P: -3.2302496
• Molar Refractivity: 61.7127 cm^3
• Polarizability: 23.994019 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -1.434

Product Information

• Purity: 95%