3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 362366
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(cc2)OC)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H31N3O6/c1-3-27(20-10-12-29(13-11-20)24(31)15-18-4-7-21(34-2)8-5-18)25(32)30(26(33)28-27)16-19-6-9-22-23(14-19)36-17-35-22/h4-9,14,20H,3,10-13,15-17H2,1-2H3,(H,28,33)
• InChIKey: BZWDFMZMMQBMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-methoxyphenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.13181
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6793754
• LogD (pH = 7.4): 2.679297
• Log P: 2.6793766
• Molar Refractivity: 131.0303 cm^3
• Polarizability: 51.051476 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.15
• LOG S: -4.6
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 5