N-[2-(pyridin-3-ylformamido)ethyl]cyclohex-3-ene-1-carboxamide

• ChemBase ID: 585813
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C15H19N3O2/c19-14(12-5-2-1-3-6-12)17-9-10-18-15(20)13-7-4-8-16-11-13/h1-2,4,7-8,11-12H,3,5-6,9-10H2,(H,17,19)(H,18,20)
• InChIKey: WVXFOYIYWVSTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-ylformamido)ethyl]cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylformamido)ethyl]cyclohex-3-ene-1-carboxamide
• Synonyms: N-{2-[(3-cyclohexen-1-ylcarbonyl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59823155
• LogD (pH = 7.4): 0.60326827
• Log P: 0.6033331
• Molar Refractivity: 77.5886 cm^3
• Polarizability: 29.083923 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -3.08
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5