5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase ID: 419032
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O5/c1-27-23(29)25(26-24(27)30,14-17-4-3-5-20(12-17)31-2)19-8-10-28(11-9-19)15-18-6-7-21-22(13-18)33-16-32-21/h3-7,12-13,19H,8-11,14-16H2,1-2H3,(H,26,30)
• InChIKey: XWZVZQKAQBLEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• Synonyms: 5-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-5-(3-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.183051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19371374
• LogD (pH = 7.4): 1.96552
• Log P: 2.7519464
• Molar Refractivity: 122.1322 cm^3
• Polarizability: 47.661076 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -3.58
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5