1-(1-benzylpiperidin-4-yl)azetidine-3-carboxylic acid

• ChemBase ID: 797408
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: C1(CN(C1)C1CCN(CC1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c19-16(20)14-11-18(12-14)15-6-8-17(9-7-15)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,19,20)
• InChIKey: XUOYXCVNFLGZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(1-Benzylpiperidin-4-yl)azetidine-3-carboxylic acid

Database IDs

• CAS Number: 889952-36-7

CALCULATED PROPERTIES

• Acid pKa: 3.1193144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9670362
• LogD (pH = 7.4): -1.4951932
• Log P: -1.3585147
• Molar Refractivity: 78.9237 cm^3
• Polarizability: 30.846233 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%