3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 495481
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CN1CCOC1=O
• InChI: InChI=1S/C16H24N4O3/c1-11(2)13-9-14(18-17-13)12-3-5-19(6-4-12)15(21)10-20-7-8-23-16(20)22/h9,11-12H,3-8,10H2,1-2H3,(H,17,18)
• InChIKey: FCKWDCOIAYAIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.735961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77474225
• LogD (pH = 7.4): 0.7755257
• Log P: 0.7755357
• Molar Refractivity: 85.8345 cm^3
• Polarizability: 32.70387 Å^3
• Polar Surface Area: 78.53 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: 1.41
• LOG S: -2.74
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4