3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propanamide

• ChemBase ID: 506045
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(C2CN(CCC(=O)N)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)CCC(=O)N
• InChI: InChI=1S/C13H22N4O/c1-2-17-9-6-15-13(17)11-4-3-7-16(10-11)8-5-12(14)18/h6,9,11H,2-5,7-8,10H2,1H3,(H2,14,18)
• InChIKey: BPTYJPHVQSHPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]propanamide
• Synonyms: 3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.252893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.471399
• LogD (pH = 7.4): -1.4976286
• Log P: 0.10891126
• Molar Refractivity: 71.2773 cm^3
• Polarizability: 27.40738 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.57
• LOG S: -1.85
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5