1-(1-propylpiperidin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 16910
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: N1(C2CCN(CC2)CCC)CC(CCC1)C(=O)O
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H26N2O2/c1-2-7-15-9-5-13(6-10-15)16-8-3-4-12(11-16)14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
• InChIKey: DZRSRWZRQUUFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-propylpiperidin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-propylpiperidin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 1'-Propyl-[1,4']bipiperidinyl-3-carboxylic acid

Database IDs

• MDL Number: MFCD03645552
• PubChem SID: 160980217
• PubChem CID: 3156995

CALCULATED PROPERTIES

• Molar Refractivity: 72.9397 cm^3
• Polarizability: 28.620644 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6621065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.553415
• LogD (pH = 7.4): -1.8552049
• Log P: -1.4353079

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false