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

• ChemBase ID: 30680
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(Cc2ccc(NC(=O)CCC(=O)O)cc2)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1ccc(cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-2-16-5-3-4-12-20(16)13-14-6-8-15(9-7-14)19-17(21)10-11-18(22)23/h6-9,16H,2-5,10-13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: ZMUDKKJNQULOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06011030
• PubChem SID: 160993987
• PubChem CID: 3158973

CALCULATED PROPERTIES

• Acid pKa: 3.7595527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.029609874
• LogD (pH = 7.4): 0.033960205
• Log P: 0.035086468
• Molar Refractivity: 91.4418 cm^3
• Polarizability: 34.92862 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false