5-methyl-3-(thiophen-3-ylmethyl)-5-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 342718
• Molecular Formular: C24H31N3O5S
• Molecular Mass: 473.58504
• Monoisotopic Mass: 473.19844211
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc(cc2OC)OC)OC)CC1)C)Cc1cscc1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)OC
• InChI: InChI=1S/C24H31N3O5S/c1-24(22(28)27(23(29)25-24)13-16-7-10-33-15-16)17-5-8-26(9-6-17)14-19-20(31-3)11-18(30-2)12-21(19)32-4/h7,10-12,15,17H,5-6,8-9,13-14H2,1-4H3,(H,25,29)
• InChIKey: STUNDQHYAWIKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(thiophen-3-ylmethyl)-5-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-3-(thiophen-3-ylmethyl)-5-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-methyl-3-(3-thienylmethyl)-5-[1-(2,4,6-trimethoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.23
• LOG S: -4.79
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.55199647
• LogD (pH = 7.4): 2.234365
• Log P: 2.661959
• Molar Refractivity: 126.3911 cm^3
• Polarizability: 48.91123 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.009986
• H Acceptors: 6