5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 413778
• Molecular Formular: C27H35N3O4S
• Molecular Mass: 497.6495
• Monoisotopic Mass: 497.23482762
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCCO3)cc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C27H35N3O4S/c1-19(2)17-27(25(31)30(26(32)28-27)12-9-22-4-3-15-35-22)21-7-10-29(11-8-21)18-20-5-6-23-24(16-20)34-14-13-33-23/h3-6,15-16,19,21H,7-14,17-18H2,1-2H3,(H,28,32)
• InChIKey: BCYDSBHNTZIKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-5-isobutyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.744895
• LogD (pH = 7.4): 3.5177217
• Log P: 4.323316
• Molar Refractivity: 136.282 cm^3
• Polarizability: 53.00327 Å^3
• Polar Surface Area: 71.11 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: 4.79
• LOG S: -5.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7