5-methyl-5-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 346008
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(SC)cc2)CC1)C)Cc1ccncc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O3S/c1-23(21(29)27(22(30)25-23)15-16-7-11-24-12-8-16)18-9-13-26(14-10-18)20(28)17-3-5-19(31-2)6-4-17/h3-8,11-12,18H,9-10,13-15H2,1-2H3,(H,25,30)
• InChIKey: KHHNFCCMYZHHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-{1-[4-(methylthio)benzoyl]-4-piperidinyl}-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.138141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0122328
• LogD (pH = 7.4): 2.1199758
• Log P: 2.1216712
• Molar Refractivity: 120.8268 cm^3
• Polarizability: 46.128784 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -5.8
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4