5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 415645
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cscc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cscc1)C
• InChI: InChI=1S/C24H30N4O3S/c1-17(2)6-10-24(19-7-12-27(13-8-19)21(29)18-9-14-32-16-18)22(30)28(23(31)26-24)15-20-5-3-4-11-25-20/h3-5,9,11,14,16-17,19H,6-8,10,12-13,15H2,1-2H3,(H,26,31)
• InChIKey: GPJNFIYLYXADDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-(3-methylbutyl)-3-(2-pyridinylmethyl)-5-[1-(3-thienylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Log P: 3.0540469
• Molar Refractivity: 122.9261 cm^3
• Polarizability: 47.294147 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.1736965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0369613
• LogD (pH = 7.4): 3.0537548

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -6.67
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1