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

• ChemBase ID: 358198
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(c([nH]nc1)C1CCN(c2nccc(C#N)c2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C21H21N5O/c1-27-18-4-2-3-17(12-18)19-14-24-25-21(19)16-6-9-26(10-7-16)20-11-15(13-22)5-8-23-20/h2-5,8,11-12,14,16H,6-7,9-10H2,1H3,(H,24,25)
• InChIKey: NPHBTHOAECRCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2207804
• LogD (pH = 7.4): 3.221141
• Log P: 3.2211456
• Molar Refractivity: 106.3917 cm^3
• Polarizability: 40.678547 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: 3.06
• LOG S: -4.7
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 4