3-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 544644
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c25-20(17-14-22-24(15-17)18-8-2-1-3-9-18)23-12-5-4-10-19(23)16-7-6-11-21-13-16/h1-3,6-9,11,13-15,19H,4-5,10,12H2
• InChIKey: SMAUWTLZSIDANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(1-phenylpyrazole-4-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 3-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7053986
• LogD (pH = 7.4): 2.7730377
• Log P: 2.7739906
• Molar Refractivity: 97.5594 cm^3
• Polarizability: 37.418915 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -1.89
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3