5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 324727
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H29N3O5/c1-14(2)7-10-22(20(27)23-21(28)24-22)15-8-11-25(12-9-15)19(26)18-13-29-16-5-3-4-6-17(16)30-18/h3-6,14-15,18H,7-13H2,1-2H3,(H2,23,24,27,28)
• InChIKey: CRLNHSGFVUOCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.007136
• LogD (pH = 7.4): 2.0064104
• Log P: 2.0071454
• Molar Refractivity: 108.5212 cm^3
• Polarizability: 42.644855 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.94
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4