5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 398793
• Molecular Formular: C25H35ClN4O4
• Molecular Mass: 491.0228
• Monoisotopic Mass: 490.2346833
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)CN2CCCCC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C25H35ClN4O4/c1-34-16-15-30-23(32)25(27-24(30)33,17-19-7-3-4-8-21(19)26)20-9-13-29(14-10-20)22(31)18-28-11-5-2-6-12-28/h3-4,7-8,20H,2,5-6,9-18H2,1H3,(H,27,33)
• InChIKey: XZRGFSHWRZGIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-[1-(1-piperidinylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3201944
• LogD (pH = 7.4): 1.4358076
• Log P: 2.0877392
• Molar Refractivity: 130.98 cm^3
• Polarizability: 50.889645 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.42
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7