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

• ChemBase ID: 588578
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H26N4O2/c27-20-22(19-9-13-23-14-10-19,11-8-17-5-2-1-3-6-17)25-21(28)26(20)16-18-7-4-12-24-15-18/h1-7,12,15,19,23H,8-11,13-14,16H2,(H,25,28)
• InChIKey: XLTRVZMPTREUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.494089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1626172
• LogD (pH = 7.4): -0.42191374
• Log P: 1.9516757
• Molar Refractivity: 107.0515 cm^3
• Polarizability: 41.762733 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -2.63
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6