3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid

• ChemBase ID: 285293
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N(C1CCN(CC1)CC)C)CCC(=O)O
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)CCC(=O)O)C
• InChI: InChI=1S/C12H22N2O3/c1-3-14-8-6-10(7-9-14)13(2)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
• InChIKey: PZXGPUHHMFWQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid
• Synonyms: 3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD12438256
• PubChem SID: 180670824
• PubChem CID: 43578327

CALCULATED PROPERTIES

• Acid pKa: 4.166632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1166327
• LogD (pH = 7.4): -3.1140575
• Log P: -3.105937
• Molar Refractivity: 65.3523 cm^3
• Polarizability: 25.381256 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.265

Product Information

• Purity: 95%