3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase ID: 436432
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C27H31N3O5/c1-4-27(20-10-12-29(13-11-20)24(31)21-7-5-6-17(2)18(21)3)25(32)30(26(33)28-27)15-19-8-9-22-23(14-19)35-16-34-22/h5-9,14,20H,4,10-13,15-16H2,1-3H3,(H,28,33)
• InChIKey: IJWLBJUUHUCJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(2,3-dimethylbenzoyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.117578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.883724
• LogD (pH = 7.4): 3.883643
• Log P: 3.8837252
• Molar Refractivity: 130.5981 cm^3
• Polarizability: 49.990612 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -5.75
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4