2-(1-propylpiperidin-4-yl)acetic acid

• ChemBase ID: 30841
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CCC(CC(=O)O)CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)O
• InChI: InChI=1S/C10H19NO2/c1-2-5-11-6-3-9(4-7-11)8-10(12)13/h9H,2-8H2,1H3,(H,12,13)
• InChIKey: QJNJHSMOWSYJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-propylpiperidin-4-yl)acetic acid
• IUPAC Traditional name: (1-propylpiperidin-4-yl)acetic acid
• Synonyms: (1-propylpiperidin-4-yl)acetic acid; (1-Propyl-piperidin-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD08059876
• PubChem SID: 160994148
• PubChem CID: 28063839

CALCULATED PROPERTIES

• Acid pKa: 4.578134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4375448
• LogD (pH = 7.4): -1.3995953
• Log P: -1.3992381
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false