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

• ChemBase ID: 521718
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)n[nH]c(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H26N4O/c1-17-8-10-18(11-9-17)21-16-22(26-25-21)23(28)27-15-5-3-7-20(27)13-12-19-6-2-4-14-24-19/h2,4,6,8-11,14,16,20H,3,5,7,12-13,15H2,1H3,(H,25,26)
• InChIKey: XOYGCEWEZOCGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.066495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0186377
• LogD (pH = 7.4): 4.064456
• Log P: 4.066
• Molar Refractivity: 111.5002 cm^3
• Polarizability: 43.566902 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: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5