5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 671272
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CCc1sccc1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1)C
• InChI: InChI=1S/C25H30N4O3S/c1-18(2)8-9-22(30)28-14-10-19(11-15-28)25(21-7-3-4-13-26-21)23(31)29(24(32)27-25)16-12-20-6-5-17-33-20/h3-9,13,17-19H,10-12,14-16H2,1-2H3,(H,27,32)/b9-8+
• InChIKey: JKKSRRLOBNVBQN-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.528265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.462515
• LogD (pH = 7.4): 3.4684536
• Log P: 3.4688535
• Molar Refractivity: 128.1155 cm^3
• Polarizability: 49.083687 Å^3
• Polar Surface Area: 82.61 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: 2.76
• LOG S: -7.4
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6