1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methylpentane-1,2-dione

• ChemBase ID: 618896
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)11-19(25)21(26)24-10-6-9-17(14-24)20-18(13-22-23-20)12-16-7-4-3-5-8-16/h3-5,7-8,13,15,17H,6,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: NKUFHEPURCJFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
• Synonyms: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.689058
• LogD (pH = 7.4): 3.6891768
• Log P: 3.6891785
• Molar Refractivity: 103.4477 cm^3
• Polarizability: 39.30021 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.06
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 6