(5S)-3-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 206403
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)N[C@H](C1=O)CC(C)C)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)N(C1=O)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)12-17-18(23)22(19(24)20-17)16-8-10-21(11-9-16)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,24)/t17-/m0/s1
• InChIKey: RLTXBGNBTNFYNF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-3-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164262313
• PubChem CID: 6572285

CALCULATED PROPERTIES

• Acid pKa: 12.097664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42238846
• LogD (pH = 7.4): 1.3450663
• Log P: 2.3476093
• Molar Refractivity: 94.174 cm^3
• Polarizability: 36.750946 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds