1-{4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 664243
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)cc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H26N4O4/c1-21(2)8-13-7-14(12-24)10-22(9-13)18(26)15-3-5-16(6-4-15)23-11-17(25)20-19(23)27/h3-6,13-14,24H,7-12H2,1-2H3,(H,20,25,27)/t13-,14+/m1/s1
• InChIKey: DIOXFXGNUWDETK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.93138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1547127
• LogD (pH = 7.4): -2.8716304
• Log P: -1.6584847
• Molar Refractivity: 101.064 cm^3
• Polarizability: 38.401978 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.83
• LOG S: -2.0
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 5