4-[5-(3-benzoylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]pyridine

• ChemBase ID: 846475
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c26-20(16-5-2-1-3-6-16)17-7-4-12-25(14-17)21(27)19-13-18(23-24-19)15-8-10-22-11-9-15/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,23,24)
• InChIKey: SGBAYWZFKDMFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-benzoylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]pyridine
• IUPAC Traditional name: 4-[5-(3-benzoylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]pyridine
• Synonyms: phenyl(1-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2851155
• LogD (pH = 7.4): 2.288785
• Log P: 2.2940838
• Molar Refractivity: 103.147 cm^3
• Polarizability: 39.997406 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.49
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4