4-cyano-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-phenylpiperidine-1-carboxamide

• ChemBase ID: 697485
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Nc1cccn2c1nc(n2)C)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-15-22-18-17(8-5-11-26(18)24-15)23-19(27)25-12-9-20(14-21,10-13-25)16-6-3-2-4-7-16/h2-8,11H,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: TZFLHRLJVJWCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-cyano-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-4-phenylpiperidine-1-carboxamide
• Synonyms: 4-cyano-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-4-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.11617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.113758
• LogD (pH = 7.4): 3.1138198
• Log P: 3.1139023
• Molar Refractivity: 114.6664 cm^3
• Polarizability: 38.09488 Å^3
• Polar Surface Area: 86.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -3.17
• Polar Surface Area: 86.32 Å^2
• Rotatable Bonds: 2