5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 387008
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)OCC)CC1)C)Cc1cscc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C23H29N3O3S/c1-3-29-20-6-4-17(5-7-20)14-25-11-8-19(9-12-25)23(2)21(27)26(22(28)24-23)15-18-10-13-30-16-18/h4-7,10,13,16,19H,3,8-9,11-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: JFLBPUBFPKGLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(4-ethoxybenzyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4862492
• LogD (pH = 7.4): 2.2427402
• Log P: 3.3341095
• Molar Refractivity: 118.2133 cm^3
• Polarizability: 45.678307 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.12
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5