1-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 537364
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C17H25N5O3/c1-2-3-7-21-10-6-18-16(21)13-4-8-20(9-5-13)15(24)12-22-11-14(23)19-17(22)25/h6,10,13H,2-5,7-9,11-12H2,1H3,(H,19,23,25)
• InChIKey: KGLCUISORRMCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9677454
• LogD (pH = 7.4): -0.3195315
• Log P: -0.28627962
• Molar Refractivity: 91.605 cm^3
• Polarizability: 35.085968 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.24
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6