3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 324210
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(Oc2ccccc2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C27H31N3O6/c1-3-27(20-11-13-29(14-12-20)24(31)18(2)36-21-7-5-4-6-8-21)25(32)30(26(33)28-27)16-19-9-10-22-23(15-19)35-17-34-22/h4-10,15,18,20H,3,11-14,16-17H2,1-2H3,(H,28,33)
• InChIKey: QWRCJINXEIMGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0333185
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0883746
• LogD (pH = 7.4): 3.088276
• Log P: 3.0883758
• Molar Refractivity: 130.3012 cm^3
• Polarizability: 51.054623 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: 2.98
• LOG S: -4.33
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 6