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

• ChemBase ID: 370086
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)C)Cc1cscc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C26H29N3O3S/c1-26(24(30)29(25(31)27-26)15-18-11-14-33-17-18)20-9-12-28(13-10-20)16-19-7-8-23(32-2)22-6-4-3-5-21(19)22/h3-8,11,14,17,20H,9-10,12-13,15-16H2,1-2H3,(H,27,31)
• InChIKey: RUBDMHJFLULVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.522634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72586364
• LogD (pH = 7.4): 2.2780483
• Log P: 3.9667783
• Molar Refractivity: 129.9149 cm^3
• Polarizability: 51.32965 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -5.59
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5