3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase ID: 475056
• Molecular Formular: C25H33N5O4
• Molecular Mass: 467.56062
• Monoisotopic Mass: 467.25325456
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n(nc2)C)C)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H33N5O4/c1-4-25(19-9-11-29(12-10-19)14-18-13-26-28(3)17(18)2)23(31)30(24(32)27-25)15-20-16-33-21-7-5-6-8-22(21)34-20/h5-8,13,19-20H,4,9-12,14-16H2,1-3H3,(H,27,32)
• InChIKey: HEYAFFMDNPEOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-ethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.197285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5317362
• LogD (pH = 7.4): 1.2414778
• Log P: 2.154622
• Molar Refractivity: 138.5768 cm^3
• Polarizability: 49.17533 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -4.76
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5