2-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 352006
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(C#N)cccn2)CC1)Cc1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H20N6O/c21-13-17-7-4-10-22-18(17)25-11-8-16(9-12-25)19-23-24-20(27)26(19)14-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-12,14H2,(H,24,27)
• InChIKey: SDCUUTVMUFJUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-piperidinyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9979844
• LogD (pH = 7.4): 2.998587
• Log P: 2.998918
• Molar Refractivity: 102.7779 cm^3
• Polarizability: 38.34597 Å^3
• Polar Surface Area: 84.62 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: 1.09
• LOG S: -3.02
• Polar Surface Area: 90.6 Å^2
• Rotatable Bonds: 4