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

• ChemBase ID: 48997
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: N1(C(=O)C2CCNCC2)CC(CCC1)C.Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11;/h10-11,13H,2-9H2,1H3;1H
• InChIKey: SZKSUFBHQVUSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(piperidine-4-carbonyl)piperidine hydrochloride
• IUPAC Traditional name: 3-methyl-1-(piperidine-4-carbonyl)piperidine hydrochloride
• Synonyms: 3-methyl-1-(piperidin-4-ylcarbonyl)piperidine hydrochloride; (3-Methyl-1-piperidinyl)(4-piperidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD11099597
• PubChem SID: 162053760
• PubChem CID: 42943657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.489996
• LogD (pH = 7.4): -1.9055549
• Log P: 0.73598063
• Molar Refractivity: 61.3045 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 0.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%