5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 388994
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sccc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C24H31N3O3S/c1-3-24(19-11-13-26(14-12-19)17-21-5-4-16-31-21)22(28)27(23(29)25-24)15-10-18-6-8-20(30-2)9-7-18/h4-9,16,19H,3,10-15,17H2,1-2H3,(H,25,29)
• InChIKey: BAVHJJBFYMKGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(2-thienylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.419263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9128602
• LogD (pH = 7.4): 2.6251612
• Log P: 3.9209247
• Molar Refractivity: 122.5278 cm^3
• Polarizability: 47.52184 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -4.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6