N-{4-[(4-{1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide

• ChemBase ID: 424079
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H34N4O5/c1-18(32)28-22-10-8-19(9-11-22)16-30-14-12-21(13-15-30)27(2)25(33)31(26(34)29-27)17-20-6-5-7-23(35-3)24(20)36-4/h5-11,21H,12-17H2,1-4H3,(H,28,32)(H,29,34)
• InChIKey: GPGPTOGWKLFVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-{1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4-{1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide
• Synonyms: N-[4-({4-[1-(2,3-dimethoxybenzyl)-4-methyl-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.65118647
• LogD (pH = 7.4): 1.0873916
• Log P: 2.2768986
• Molar Refractivity: 137.6851 cm^3
• Polarizability: 52.593166 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.26
• LOG S: -5.06
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6