1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 843920
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1c(noc1CCC(=O)N1CCC(Cn2ncc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-16-13-22-26(14-16)15-17-9-11-25(12-10-17)20(27)8-7-19-23-21(24-28-19)18-5-3-2-4-6-18/h2-6,13-14,17H,7-12,15H2,1H3
• InChIKey: ZQLUEWPGASQBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9301944
• LogD (pH = 7.4): 2.9303162
• Log P: 2.9303179
• Molar Refractivity: 129.3184 cm^3
• Polarizability: 40.857414 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.27
• LOG S: -4.76
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6