3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase ID: 392484
• Molecular Formular: C25H33N5O5
• Molecular Mass: 483.56002
• Monoisotopic Mass: 483.24816918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cn2nc(cc2C)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H33N5O5/c1-16-13-17(2)30(27-16)15-21(31)28-11-9-19(10-12-28)25(3)23(32)29(24(33)26-25)14-18-7-6-8-20(34-4)22(18)35-5/h6-8,13,19H,9-12,14-15H2,1-5H3,(H,26,33)
• InChIKey: RQUWSALTSGCBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• Synonyms: 3-(2,3-dimethoxybenzyl)-5-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.079192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9724574
• LogD (pH = 7.4): 0.9748543
• Log P: 0.97497594
• Molar Refractivity: 140.6242 cm^3
• Polarizability: 49.62072 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -5.66
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 5