5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase ID: 744147
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-3-2-4-13(9-11)24-12-5-7-20(8-6-12)15(21)10-14-16(22)19-17(23)18-14/h2-4,9,12,14H,5-8,10H2,1H3,(H2,18,19,22,23)
• InChIKey: DRNUPGAZASYNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8610745
• LogD (pH = 7.4): 0.8585784
• Log P: 0.86110646
• Molar Refractivity: 92.6105 cm^3
• Polarizability: 35.7547 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.94
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4