3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 482429
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(=O)CCOCC)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C13H21N3O2/c1-2-18-9-5-12(17)16-8-3-4-11(10-16)13-14-6-7-15-13/h6-7,11H,2-5,8-10H2,1H3,(H,14,15)
• InChIKey: XONXFYBZCPRAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-ethoxy-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-(3-ethoxypropanoyl)-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48905393
• LogD (pH = 7.4): 0.22424069
• Log P: 0.2669673
• Molar Refractivity: 69.1984 cm^3
• Polarizability: 26.74394 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.22
• LOG S: -2.53
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5