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

• ChemBase ID: 362741
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(c(cc2)OC)OC)CC1)CC(=O)N
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C20H26N4O4/c1-27-16-4-3-14(11-17(16)28-2)12-19(26)23-8-5-15(6-9-23)20-22-7-10-24(20)13-18(21)25/h3-4,7,10-11,15H,5-6,8-9,12-13H2,1-2H3,(H2,21,25)
• InChIKey: NORVGWAFSPGWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5385195
• LogD (pH = 7.4): 0.07895501
• Log P: 0.10507473
• Molar Refractivity: 103.9028 cm^3
• Polarizability: 40.067627 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -3.34
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 7