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

• ChemBase ID: 340300
• Molecular Formular: C27H34N4O3S
• Molecular Mass: 494.64886
• Monoisotopic Mass: 494.23516197
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)CCC2CCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1)CCC1CCCC1
• InChI: InChI=1S/C27H34N4O3S/c32-24(11-10-20-6-1-2-7-20)30-16-12-21(13-17-30)27(23-9-3-4-15-28-23)25(33)31(26(34)29-27)18-14-22-8-5-19-35-22/h3-5,8-9,15,19-21H,1-2,6-7,10-14,16-18H2,(H,29,34)
• InChIKey: JVTNGQJQNPYMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.552148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8901043
• LogD (pH = 7.4): 3.8960586
• Log P: 3.8964415
• Molar Refractivity: 134.422 cm^3
• Polarizability: 52.280563 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -7.03
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8