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

• ChemBase ID: 374276
• Molecular Formular: C24H29ClN4O3S
• Molecular Mass: 489.03006
• Monoisotopic Mass: 488.16488949
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(ccs2)Cl)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C24H29ClN4O3S/c1-16(2)6-10-24(22(31)29(23(32)27-24)15-18-5-3-4-11-26-18)17-7-12-28(13-8-17)21(30)20-19(25)9-14-33-20/h3-5,9,11,14,16-17H,6-8,10,12-13,15H2,1-2H3,(H,27,32)
• InChIKey: IIYOMGRPPNNIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.576058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7734427
• LogD (pH = 7.4): 3.790025
• Log P: 3.790531
• Molar Refractivity: 127.515 cm^3
• Polarizability: 49.235733 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -6.72
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6