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

• ChemBase ID: 411564
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(c([nH]nc1)C1CCN(c2c(C#N)cccn2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H21N5O/c1-27-18-6-2-4-16(12-18)19-14-24-25-20(19)15-7-10-26(11-8-15)21-17(13-22)5-3-9-23-21/h2-6,9,12,14-15H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: KELSOFFPAMQEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2200441
• LogD (pH = 7.4): 3.2211318
• Log P: 3.2211456
• Molar Refractivity: 106.3917 cm^3
• Polarizability: 40.680588 Å^3
• Polar Surface Area: 77.83 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: 3.33
• LOG S: -4.93
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 4