2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 634583
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(19-10-4-5-11-22-19)17-9-6-12-25(14-17)15-18-13-23-24-20(18)16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,23,24)
• InChIKey: MWGAPCJLOGUGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87308925
• LogD (pH = 7.4): 2.64327
• Log P: 3.4033372
• Molar Refractivity: 102.5684 cm^3
• Polarizability: 40.561844 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.23
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5