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

• ChemBase ID: 360176
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2ccccc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-2-27(21-12-14-29(15-13-21)24(31)11-9-19-6-4-3-5-7-19)25(32)30(26(33)28-27)17-20-8-10-22-23(16-20)35-18-34-22/h3-8,10,16,21H,2,9,11-15,17-18H2,1H3,(H,28,33)
• InChIKey: WJMVIEGPNWOVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.168837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2816155
• LogD (pH = 7.4): 3.2815433
• Log P: 3.2816164
• Molar Refractivity: 129.1681 cm^3
• Polarizability: 50.353996 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -5.08
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6