1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 639743
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C2CN(C(=O)CN3Cc4c(OCC3)cccc4)CCC2)c(cn[nH]1)CC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-16-12-22-23-21(16)18-7-5-9-25(14-18)20(26)15-24-10-11-27-19-8-4-3-6-17(19)13-24/h3-4,6,8,12,18H,2,5,7,9-11,13-15H2,1H3,(H,22,23)
• InChIKey: DYRWNJXPMCBUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 4-{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0058972
• LogD (pH = 7.4): 2.0593686
• Log P: 2.1208065
• Molar Refractivity: 106.766 cm^3
• Polarizability: 40.699642 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.62
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4