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

• ChemBase ID: 495281
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-27-16-10-8-15(9-11-16)18-14-19(24-23-18)21(26)25-13-5-3-7-20(25)17-6-2-4-12-22-17/h2,4,6,8-12,14,20H,3,5,7,13H2,1H3,(H,23,24)
• InChIKey: XGKIMGMNXXMMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.42051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0070882
• LogD (pH = 7.4): 3.017218
• Log P: 3.0214229
• Molar Refractivity: 103.5429 cm^3
• Polarizability: 40.614426 Å^3
• Polar Surface Area: 71.11 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: 1.14
• LOG S: -1.52
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4