5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 623625
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCNCC1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1Cl)C1CCNCC1
• InChI: InChI=1S/C21H23ClN4O2/c22-18-6-2-1-5-16(18)12-21(17-7-10-23-11-8-17)19(27)26(20(28)25-21)14-15-4-3-9-24-13-15/h1-6,9,13,17,23H,7-8,10-12,14H2,(H,25,28)
• InChIKey: OEGRKTJJCYCYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-chlorobenzyl)-5-piperidin-4-yl-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.796058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0030886
• LogD (pH = 7.4): -0.2618058
• Log P: 1.8553987
• Molar Refractivity: 107.2553 cm^3
• Polarizability: 41.79923 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: 2.49
• LOG S: -2.93
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5