2-(4-propylpiperidin-1-yl)cyclohexan-1-one hydrochloride

• ChemBase ID: 235550
• Molecular Formular: C14H26ClNO
• Molecular Mass: 259.81534
• Monoisotopic Mass: 259.17029214
• SMILES: N1(C2C(=O)CCCC2)CCC(CC1)CCC.Cl
• Canonical SMILES: CCCC1CCN(CC1)C1CCCCC1=O.Cl
• InChI: InChI=1S/C14H25NO.ClH/c1-2-5-12-8-10-15(11-9-12)13-6-3-4-7-14(13)16;/h12-13H,2-11H2,1H3;1H
• InChIKey: WNDBVEOQRCSRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propylpiperidin-1-yl)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-(4-propylpiperidin-1-yl)cyclohexan-1-one hydrochloride
• Synonyms: 2-(4-propylpiperidin-1-yl)cyclohexan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22196410
• PubChem SID: 164291460
• PubChem CID: 71755538

CALCULATED PROPERTIES

• Acid pKa: 19.219212
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5733216
• LogD (pH = 7.4): 2.3398106
• Log P: 3.3523974
• Molar Refractivity: 67.359 cm^3
• Polarizability: 26.665161 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%