1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 546592
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1(C(=O)COCC2OCCCC2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)COCC1CCCCO1
• InChI: InChI=1S/C16H25N3O3/c20-15(12-21-11-14-3-1-2-10-22-14)19-8-4-13(5-9-19)16-17-6-7-18-16/h6-7,13-14H,1-5,8-12H2,(H,17,18)
• InChIKey: ZDCMANJRHDLOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 4-(1H-imidazol-2-yl)-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38785893
• LogD (pH = 7.4): 0.33514997
• Log P: 0.38039684
• Molar Refractivity: 82.7601 cm^3
• Polarizability: 32.247784 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.93
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5