4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 853979
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H19N5O2/c1-2-18-7-5-15-12(18)10-4-3-6-19(9-10)13(20)11-8-16-14(21)17-11/h5,7-8,10H,2-4,6,9H2,1H3,(H2,16,17,21)
• InChIKey: BFMOKDMEDNEJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
• Synonyms: 4-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7580656
• LogD (pH = 7.4): -0.12572016
• Log P: -0.0891508
• Molar Refractivity: 77.9485 cm^3
• Polarizability: 29.225555 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -1.93
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 3