5-benzyl-5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 498931
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CC=CCC2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C28H38N4O3/c33-25(23-11-5-2-6-12-23)31-17-13-24(14-18-31)28(21-22-9-3-1-4-10-22)26(34)32(27(35)29-28)20-19-30-15-7-8-16-30/h1-5,9-10,23-24H,6-8,11-21H2,(H,29,35)
• InChIKey: UHDJNQXMYXDQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-3-[2-(1-pyrrolidinyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.658825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16725375
• LogD (pH = 7.4): 1.9314784
• Log P: 2.964828
• Molar Refractivity: 137.4396 cm^3
• Polarizability: 52.83943 Å^3
• Polar Surface Area: 72.96 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: 1.72
• LOG S: -4.07
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7