3-(1-benzylpiperidin-4-yl)propanoic acid

• ChemBase ID: 244618
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(Cc2ccccc2)CCC(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H21NO2/c17-15(18)7-6-13-8-10-16(11-9-13)12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,17,18)
• InChIKey: KMSCTVASFWGIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzylpiperidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1-benzylpiperidin-4-yl)propanoic acid
• Synonyms: 3-(1-benzylpiperidin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD11899363
• PubChem SID: 164300528
• PubChem CID: 21082538

CALCULATED PROPERTIES

• Acid pKa: 4.3374915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13200426
• LogD (pH = 7.4): -0.11173066
• Log P: -0.110202156
• Molar Refractivity: 72.1587 cm^3
• Polarizability: 28.207922 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%