4-(4-methylpiperidin-1-yl)butanoic acid hydrochloride

• ChemBase ID: 124469
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: N1(CCC(CC1)C)CCCC(=O)O.Cl
• Canonical SMILES: CC1CCN(CC1)CCCC(=O)O.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-9-4-7-11(8-5-9)6-2-3-10(12)13;/h9H,2-8H2,1H3,(H,12,13);1H
• InChIKey: XXLDTROCYHFWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)butanoic acid hydrochloride
• Synonyms: 4-(4-methylpiperidin-1-yl)butanoic acid hydrochloride

Database IDs

• PubChem SID: 162218822
• PubChem CID: 51051998

CALCULATED PROPERTIES

• Acid pKa: 4.5056605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4331366
• LogD (pH = 7.4): -1.399857
• Log P: -1.4000701
• Molar Refractivity: 52.2177 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl