3-{[4-(2-ethylpiperidin-1-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 30679
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(c2ccc(NC(=O)CCC(=O)O)cc2)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1ccc(cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-2-14-5-3-4-12-19(14)15-8-6-13(7-9-15)18-16(20)10-11-17(21)22/h6-9,14H,2-5,10-12H2,1H3,(H,18,20)(H,21,22)
• InChIKey: DMVITXLWUZPSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-ethylpiperidin-1-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(2-ethylpiperidin-1-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: N-[4-(2-Ethyl-piperidin-1-yl)-phenyl]-succinamic acid

Database IDs

• MDL Number: MFCD06011029
• PubChem SID: 160993986
• PubChem CID: 3158972

CALCULATED PROPERTIES

• Acid pKa: 4.126667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3751483
• LogD (pH = 7.4): -0.11247637
• Log P: 1.5594296
• Molar Refractivity: 87.3277 cm^3
• Polarizability: 32.71034 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false