5-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 382139
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H32N4O3S/c1-5-25(23(31)29(24(32)27-25)13-10-21-18(4)26-15-33-21)20-8-11-28(12-9-20)22(30)19-7-6-16(2)17(3)14-19/h6-7,14-15,20H,5,8-13H2,1-4H3,(H,27,32)
• InChIKey: ZVPRRAZXGLDIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(3,4-dimethylbenzoyl)-4-piperidinyl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.169682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4714265
• LogD (pH = 7.4): 3.4716783
• Log P: 3.4717553
• Molar Refractivity: 129.2806 cm^3
• Polarizability: 48.908882 Å^3
• Polar Surface Area: 82.61 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: 2.66
• LOG S: -6.77
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5