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

• ChemBase ID: 579581
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H27N3O3/c1-18-15-19(2)28(26-18)17-24(29)27-14-6-7-21(16-27)25(30)20-10-12-23(13-11-20)31-22-8-4-3-5-9-22/h3-5,8-13,15,21H,6-7,14,16-17H2,1-2H3
• InChIKey: LVZGQONJUIMJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.501692
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3314571
• LogD (pH = 7.4): 3.3339427
• Log P: 3.3339746
• Molar Refractivity: 130.6886 cm^3
• Polarizability: 45.843533 Å^3
• Polar Surface Area: 64.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -5.37
• Polar Surface Area: 64.43 Å^2