5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase ID: 547956
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O3/c1-2-7-18(16(26)19-17(27)20-18)12-5-8-24(9-6-12)15(25)11-3-4-13-14(10-11)22-23-21-13/h3-4,10,12H,2,5-9H2,1H3,(H,21,22,23)(H2,19,20,26,27)
• InChIKey: SLKPUMGRLVIULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• Synonyms: 5-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.202592
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.057264
• LogD (pH = 7.4): 0.996129
• Log P: 1.0581048
• Molar Refractivity: 97.8406 cm^3
• Polarizability: 37.864258 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.55
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 4