1-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 486156
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-23-14-12-18(21-23)20(25)22-13-6-9-17(15-22)19(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,12,14,17H,2,6,9-11,13,15H2,1H3
• InChIKey: ODZJETFXQWVWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.653082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2793074
• LogD (pH = 7.4): 3.2793086
• Log P: 3.2793088
• Molar Refractivity: 109.3117 cm^3
• Polarizability: 37.251175 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -2.28
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6