1-{4-phenyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}ethan-1-one

• ChemBase ID: 680715
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: CC(=O)C1(CCN(CC1)C(=O)c1cnn(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-15(2)23-14-17(13-21-23)19(25)22-11-9-20(10-12-22,16(3)24)18-7-5-4-6-8-18/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: AGDGACXSIHCJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-phenyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}ethan-1-one
• IUPAC Traditional name: 1-[1-(1-isopropylpyrazole-4-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• Synonyms: 1-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935661
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5650237
• LogD (pH = 7.4): 2.5650356
• Log P: 2.5650358
• Molar Refractivity: 109.5296 cm^3
• Polarizability: 37.244926 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.61
• LOG S: -3.05
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4