1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase ID: 509596
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: N1(C(=O)COCCOC)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: COCCOCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C13H21N3O3/c1-18-7-8-19-10-12(17)16-6-2-3-11(9-16)13-14-4-5-15-13/h4-5,11H,2-3,6-10H2,1H3,(H,14,15)
• InChIKey: LSNKVEGIWXFJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
• Synonyms: 3-(1H-imidazol-2-yl)-1-[(2-methoxyethoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1298499
• LogD (pH = 7.4): -0.4165555
• Log P: -0.37382892
• Molar Refractivity: 70.7939 cm^3
• Polarizability: 27.465464 Å^3
• Polar Surface Area: 67.45 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: -0.54
• LOG S: -2.0
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6