1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 349558
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-2-23-15-18(13-21-23)14-22-12-6-9-19(16-22)20(24)11-10-17-7-4-3-5-8-17/h3-5,7-8,13,15,19H,2,6,9-12,14,16H2,1H3
• InChIKey: SFUWQBGMRVYTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.998123
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2937601
• LogD (pH = 7.4): 3.0162098
• Log P: 3.5368626
• Molar Refractivity: 109.3546 cm^3
• Polarizability: 37.7857 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -2.51
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7