N-[3-(propan-2-yloxy)propyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 739977
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(=O)(NCCCOC(C)C)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCCOC(C)C
• InChI: InChI=1S/C14H22N2O2/c1-12(2)18-11-3-8-16-14(17)5-4-13-6-9-15-10-7-13/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)
• InChIKey: AYFLETUFZRIUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-3-(pyridin-4-yl)propanamide
• Synonyms: N-(3-isopropoxypropyl)-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 27.900526 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.731371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9244253
• LogD (pH = 7.4): 1.03925
• Log P: 1.040991
• Molar Refractivity: 71.6049 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -0.4