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

• ChemBase ID: 48970
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(N1CCC(CC1)C)C1CNCCC1.Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c1-10-4-7-14(8-5-10)12(15)11-3-2-6-13-9-11;/h10-11,13H,2-9H2,1H3;1H
• InChIKey: HGBXZNGRQXPLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 845885-84-9
• MDL Number: MFCD06164734
• PubChem SID: 162053733
• PubChem CID: 2794684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.372062
• LogD (pH = 7.4): -1.35363
• Log P: 0.8139344
• Molar Refractivity: 61.2275 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: 177 - 179°C
• Hydrophobicity(logP): 1.347

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%