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

• ChemBase ID: 448762
• Molecular Formular: C27H28N4O3S
• Molecular Mass: 488.60122
• Monoisotopic Mass: 488.18821178
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)c2c(C)cccc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1ccccc1C)c1ccccn1
• InChI: InChI=1S/C27H28N4O3S/c1-19-7-2-3-9-22(19)24(32)30-15-11-20(12-16-30)27(23-10-4-5-14-28-23)25(33)31(26(34)29-27)17-13-21-8-6-18-35-21/h2-10,14,18,20H,11-13,15-17H2,1H3,(H,29,34)
• InChIKey: QFZJSINOYQRJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9555967
• LogD (pH = 7.4): 3.9615552
• Log P: 3.9619336
• Molar Refractivity: 134.3564 cm^3
• Polarizability: 51.255585 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -7.02
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6