3-(2-phenylethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 409207
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)CCc1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccc1)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-19-21(17-8-12-22-13-9-17,18-7-4-11-23-15-18)24-20(27)25(19)14-10-16-5-2-1-3-6-16/h1-7,11,15,17,22H,8-10,12-14H2,(H,24,27)
• InChIKey: DWHIBFOUWUFJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-phenylethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 3-(2-phenylethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.045174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5926459
• LogD (pH = 7.4): -0.8652081
• Log P: 1.3127254
• Molar Refractivity: 102.4505 cm^3
• Polarizability: 39.919025 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.07
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5