methyl 1-[2-(cyclohexylcarbamoyl)ethyl]piperidine-2-carboxylate

• ChemBase ID: 499606
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: N1(C(C(=O)OC)CCCC1)CCC(=O)NC1CCCCC1
• Canonical SMILES: COC(=O)C1CCCCN1CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H28N2O3/c1-21-16(20)14-9-5-6-11-18(14)12-10-15(19)17-13-7-3-2-4-8-13/h13-14H,2-12H2,1H3,(H,17,19)
• InChIKey: KROADCMSDHKKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(cyclohexylcarbamoyl)ethyl]piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-(cyclohexylcarbamoyl)ethyl]piperidine-2-carboxylate
• Synonyms: methyl 1-[3-(cyclohexylamino)-3-oxopropyl]piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19922656
• LogD (pH = 7.4): 1.6300361
• Log P: 1.8073692
• Molar Refractivity: 81.2462 cm^3
• Polarizability: 32.251156 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.69
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6