2-{2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 421069
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H22N4O3/c1-25-15-6-2-4-13(10-15)18(24)22-8-3-5-14(11-22)17-20-7-9-21(17)12-16(19)23/h2,4,6-7,9-10,14H,3,5,8,11-12H2,1H3,(H2,19,23)
• InChIKey: ZRTVUALSDKLDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3-methoxybenzoyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(3-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19099262
• LogD (pH = 7.4): 0.41386166
• Log P: 0.43848807
• Molar Refractivity: 93.2342 cm^3
• Polarizability: 35.483585 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.9
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5