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

• ChemBase ID: 593364
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(c(cc2)OC)OC)CC1)CC(=O)N
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H24N4O4/c1-26-15-4-3-14(11-16(15)27-2)19(25)22-8-5-13(6-9-22)18-21-7-10-23(18)12-17(20)24/h3-4,7,10-11,13H,5-6,8-9,12H2,1-2H3,(H2,20,24)
• InChIKey: HELGSWZXZIPGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.518685
• LogD (pH = 7.4): 0.09878963
• Log P: 0.124909356
• Molar Refractivity: 99.8514 cm^3
• Polarizability: 38.024647 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.45
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 6