1-[ethyl(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase ID: 261969
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)N1CCC(CC1)C(=O)O)C(C)C
• InChI: InChI=1S/C12H22N2O3/c1-4-14(9(2)3)12(17)13-7-5-10(6-8-13)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)
• InChIKey: WABWRQLEQOXHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[ethyl(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[ethyl(isopropyl)carbamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[ethyl(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11624766
• PubChem SID: 164317879
• PubChem CID: 43266116

CALCULATED PROPERTIES

• Acid pKa: 4.6976066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13097589
• LogD (pH = 7.4): -1.9087982
• Log P: 0.734172
• Molar Refractivity: 65.0273 cm^3
• Polarizability: 25.005548 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%