N-butyl-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 473638
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCC)CC1CCCCC1
• Canonical SMILES: CCCCNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-2-3-11-18-17(21)15-9-10-16(20)19(13-15)12-14-7-5-4-6-8-14/h14-15H,2-13H2,1H3,(H,18,21)
• InChIKey: GETYAESCLBKKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-butyl-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.322203
• LogD (pH = 7.4): 2.3222032
• Log P: 2.3222032
• Molar Refractivity: 84.179 cm^3
• Polarizability: 32.999687 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -3.13
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4