5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 437138
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc3c(c2)cccc3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C27H29N3O3/c1-27(25(31)30(26(32)28-27)22-14-18-6-2-3-7-19(18)15-22)21-10-12-29(13-11-21)17-23-16-20-8-4-5-9-24(20)33-23/h2-9,16,21-22H,10-15,17H2,1H3,(H,28,32)
• InChIKey: ACRUXTXGDBUXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.457426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7748473
• LogD (pH = 7.4): 2.4704976
• Log P: 3.8219721
• Molar Refractivity: 126.3491 cm^3
• Polarizability: 49.99691 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -6.37
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4