1-methyl-4-(piperidine-4-carbonyl)piperazine hydrochloride

• ChemBase ID: 48999
• Molecular Formular: C11H22ClN3O
• Molecular Mass: 247.76488
• Monoisotopic Mass: 247.14514002
• SMILES: C(=O)(N1CCN(CC1)C)C1CCNCC1.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C11H21N3O.ClH/c1-13-6-8-14(9-7-13)11(15)10-2-4-12-5-3-10;/h10,12H,2-9H2,1H3;1H
• InChIKey: SBWABQCOQBWZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(piperidine-4-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-methyl-4-(piperidine-4-carbonyl)piperazine hydrochloride
• Synonyms: (4-Methyl-1-piperazinyl)(4-piperidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD09972278
• PubChem SID: 162053762
• PubChem CID: 56831934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.3034925
• LogD (pH = 7.4): -3.401283
• Log P: -0.63223875
• Molar Refractivity: 60.741 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false