2-{2-[1-(2-propoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 839913
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(c1c(OCCC)cccc1)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C20H26N4O3/c1-2-13-27-17-6-4-3-5-16(17)20(26)23-10-7-15(8-11-23)19-22-9-12-24(19)14-18(21)25/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3,(H2,21,25)
• InChIKey: YKKQYOFKNOFUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2-propoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(2-propoxybenzoyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(2-propoxybenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.548853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5183167
• LogD (pH = 7.4): 1.1357913
• Log P: 1.161911
• Molar Refractivity: 102.6608 cm^3
• Polarizability: 39.157337 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.42
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 7