1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid

• ChemBase ID: 241703
• Molecular Formular: C15H26N2O3
• Molecular Mass: 282.37854
• Monoisotopic Mass: 282.1943427
• SMILES: N1(CC(=O)N(C2CCCCC2)C)C(C(=O)O)CCCC1
• Canonical SMILES: CN(C(=O)CN1CCCCC1C(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H26N2O3/c1-16(12-7-3-2-4-8-12)14(18)11-17-10-6-5-9-13(17)15(19)20/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: LVHKXIWGAWHUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid
• Synonyms: 1-{[cyclohexyl(methyl)carbamoyl]methyl}piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13696089
• PubChem SID: 164297613
• PubChem CID: 43441120

CALCULATED PROPERTIES

• Acid pKa: 3.3798392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63608676
• LogD (pH = 7.4): -1.2219256
• Log P: -0.6292845
• Molar Refractivity: 76.6744 cm^3
• Polarizability: 30.165668 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%