1-(piperidine-4-carbonyl)piperidin-4-ol hydrochloride

• ChemBase ID: 49002
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: N1(C(=O)C2CCNCC2)CCC(CC1)O.Cl
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C11H20N2O2.ClH/c14-10-3-7-13(8-4-10)11(15)9-1-5-12-6-2-9;/h9-10,12,14H,1-8H2;1H
• InChIKey: KVLPZAWTKXWCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-4-carbonyl)piperidin-4-ol hydrochloride
• IUPAC Traditional name: 1-(piperidine-4-carbonyl)piperidin-4-ol hydrochloride
• Synonyms: (4-Hydroxy-1-piperidinyl)(4-piperidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562228
• PubChem SID: 162053765
• PubChem CID: 56831936

CALCULATED PROPERTIES

• Acid pKa: 15.177592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3872724
• LogD (pH = 7.4): -3.8028343
• Log P: -1.1612988
• Molar Refractivity: 58.4152 cm^3
• Polarizability: 22.897978 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false