2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(methoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 710587
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(nc(c(c1C)CC(=O)N1C(COC)CCCC1)C)c1ccccc1
• Canonical SMILES: COCC1CCCCN1C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-15-19(16(2)23(21-15)17-9-5-4-6-10-17)13-20(24)22-12-8-7-11-18(22)14-25-3/h4-6,9-10,18H,7-8,11-14H2,1-3H3
• InChIKey: CIAHRAIPERSWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(methoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(methoxymethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5304093
• LogD (pH = 7.4): 2.5312998
• Log P: 2.5313113
• Molar Refractivity: 99.9398 cm^3
• Polarizability: 38.673622 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.13
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5