2-(2,3-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 554801
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H23N3O3/c1-23-15-5-3-4-14(17(15)24-2)12-16(22)21-10-6-13(7-11-21)18-19-8-9-20-18/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,20)
• InChIKey: UQISJOMDUZPEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(2,3-dimethoxyphenyl)acetyl]-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4421022
• LogD (pH = 7.4): 1.1651111
• Log P: 1.210358
• Molar Refractivity: 91.0993 cm^3
• Polarizability: 35.149914 Å^3
• Polar Surface Area: 67.45 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: 1.08
• LOG S: -2.52
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5