3-{1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 436227
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n[nH]c(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-15-7-9-16(10-8-15)18-13-19(24-23-18)21(26)25-12-3-2-6-20(25)17-5-4-11-22-14-17/h4-5,7-11,13-14,20H,2-3,6,12H2,1H3,(H,23,24)
• InChIKey: PNYLPDJMYWWOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 3-(1-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.060668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.390255
• LogD (pH = 7.4): 3.456977
• Log P: 3.4588544
• Molar Refractivity: 102.568 cm^3
• Polarizability: 39.873035 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -1.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3