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

• ChemBase ID: 743354
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C26H32N4O4S/c1-17(2)7-10-26(24(33)30(25(34)28-26)15-21-6-4-5-11-27-21)20-8-12-29(13-9-20)23(32)19-14-22(18(3)31)35-16-19/h4-6,11,14,16-17,20H,7-10,12-13,15H2,1-3H3,(H,28,34)
• InChIKey: REOKVMZHCHZWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.968719
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7270477
• LogD (pH = 7.4): 2.7437983
• Log P: 2.7441337
• Molar Refractivity: 133.113 cm^3
• Polarizability: 51.066788 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -6.76
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 7