2-(2-{1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 615077
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2cc(c(cc2)C)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-3-4-17(11-15(14)2)27-13-19(26)23-8-5-16(6-9-23)20-22-7-10-24(20)12-18(21)25/h3-4,7,10-11,16H,5-6,8-9,12-13H2,1-2H3,(H2,21,25)
• InChIKey: RFNBNAWAFATXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[(3,4-dimethylphenoxy)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48622957
• LogD (pH = 7.4): 1.1037041
• Log P: 1.1298238
• Molar Refractivity: 102.299 cm^3
• Polarizability: 39.218613 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.61
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6