3-(2,4-dimethoxybenzoyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase ID: 848719
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C21H29N3O3/c1-5-20-22-14(2)18(23-20)13-24-10-6-7-15(12-24)21(25)17-9-8-16(26-3)11-19(17)27-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,22,23)
• InChIKey: GSMNGJLDQFOHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidine
• Synonyms: (2,4-dimethoxyphenyl){1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.102469064
• LogD (pH = 7.4): 2.02898
• Log P: 2.339059
• Molar Refractivity: 106.0635 cm^3
• Polarizability: 40.882313 Å^3
• Polar Surface Area: 67.45 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: 3.23
• LOG S: -3.3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4