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

• ChemBase ID: 685731
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: n1(nc(c(c1C)CC(=O)N1CC(Cc2ccccc2)(CO)CCC1)C)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-20-24(21(2)29(27-20)23-12-7-4-8-13-23)16-25(31)28-15-9-14-26(18-28,19-30)17-22-10-5-3-6-11-22/h3-8,10-13,30H,9,14-19H2,1-2H3
• InChIKey: CAWVZHRTTKMVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
• Synonyms: {3-benzyl-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5581927
• LogD (pH = 7.4): 3.5590835
• Log P: 3.559095
• Molar Refractivity: 124.5665 cm^3
• Polarizability: 48.21233 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.68
• LOG S: -5.87
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6