N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase ID: 462503
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C22H32N4O3/c1-5-21-24-15(2)20(25-21)14-26-8-6-7-16(13-26)12-23-22(27)17-9-18(28-3)11-19(10-17)29-4/h9-11,16H,5-8,12-14H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: JPSUSEMMZHOIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• Synonyms: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1980424
• LogD (pH = 7.4): 0.9687881
• Log P: 1.7421582
• Molar Refractivity: 114.2338 cm^3
• Polarizability: 43.665478 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -4.61
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5