5-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 865993
• Molecular Formular: C26H33N5O3S
• Molecular Mass: 495.63692
• Monoisotopic Mass: 495.23041094
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)CCc1sccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C26H33N5O3S/c1-29-13-4-6-19(18-29)23(32)30-14-9-20(10-15-30)26(22-8-2-3-12-27-22)24(33)31(25(34)28-26)16-11-21-7-5-17-35-21/h2-3,5,7-8,12,17,19-20H,4,6,9-11,13-16,18H2,1H3,(H,28,34)
• InChIKey: WGGSCKCPYUEANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-{1-[(1-methyl-3-piperidinyl)carbonyl]-4-piperidinyl}-5-(2-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.596103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99937046
• LogD (pH = 7.4): 0.57090896
• Log P: 2.0847971
• Molar Refractivity: 134.217 cm^3
• Polarizability: 51.973072 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -4.65
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 6