N-(2-methoxyethyl)-3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 741735
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O3/c1-28-16-12-24-22(27)8-3-18-9-13-25(14-10-18)17-21-23-11-15-26(21)19-4-6-20(29-2)7-5-19/h4-7,11,15,18H,3,8-10,12-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: YKMGHAUFMHVWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(2-methoxyethyl)-3-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3900286
• LogD (pH = 7.4): 1.2453282
• Log P: 1.669341
• Molar Refractivity: 123.6597 cm^3
• Polarizability: 44.7225 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -2.83
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8