4-(piperidin-1-yl)butan-1-ol hydrochloride

• ChemBase ID: 21859
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: N1(CCCCO)CCCCC1.Cl
• Canonical SMILES: OCCCCN1CCCCC1.Cl
• InChI: InChI=1S/C9H19NO.ClH/c11-9-5-4-8-10-6-2-1-3-7-10;/h11H,1-9H2;1H
• InChIKey: YAVJRHKWCIQYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)butan-1-ol hydrochloride
• IUPAC Traditional name: 4-(piperidin-1-yl)butan-1-ol hydrochloride
• Synonyms: 4-(1-Piperidinyl)-1-butanol hydrochloride

Database IDs

• MDL Number: MFCD12026512
• PubChem SID: 160985166
• PubChem CID: 24190420

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4909892
• LogD (pH = 7.4): -1.3289975
• Log P: 0.927756
• Molar Refractivity: 47.9324 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false