1-(piperidine-3-carbonyl)piperidin-4-ol hydrochloride

• ChemBase ID: 48975
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: C(=O)(N1CCC(CC1)O)C1CNCCC1.Cl
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C11H20N2O2.ClH/c14-10-3-6-13(7-4-10)11(15)9-2-1-5-12-8-9;/h9-10,12,14H,1-8H2;1H
• InChIKey: BKMOXRIIWXCAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-3-carbonyl)piperidin-4-ol hydrochloride
• IUPAC Traditional name: 1-(piperidine-3-carbonyl)piperidin-4-ol hydrochloride
• Synonyms: (4-Hydroxy-1-piperidinyl)(3-piperidinyl)methanone hydrochloride

Database IDs

• CAS Number: 496057-57-9
• MDL Number: MFCD06796403
• PubChem SID: 162053738
• PubChem CID: 44890778

CALCULATED PROPERTIES

• Acid pKa: 15.177589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1913877
• LogD (pH = 7.4): -3.1729555
• Log P: -1.0053912
• Molar Refractivity: 58.2612 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