3-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 563330
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CN1C(=O)NCC1=O
• InChI: InChI=1S/C18H21N5O3/c24-16-9-19-18(26)23(16)11-17(25)22-7-3-4-12(10-22)8-15-20-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11H2,(H,19,26)(H,20,21)
• InChIKey: OGEOIDZBNXQCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.598654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39768597
• LogD (pH = 7.4): -0.16661601
• Log P: -0.16257128
• Molar Refractivity: 93.2885 cm^3
• Polarizability: 37.086884 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.15
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4