1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 324752
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCC(c3n(ccn3)C)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O3/c1-22-11-8-20-17(22)13-6-9-23(10-7-13)18(26)14-2-4-15(5-3-14)24-12-16(25)21-19(24)27/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,21,25,27)
• InChIKey: HAUJOQZCWOGZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.065299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46862784
• LogD (pH = 7.4): 0.18555
• Log P: 0.22737943
• Molar Refractivity: 98.6806 cm^3
• Polarizability: 37.063488 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.04
• LOG S: -2.3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3