N-(2-methylphenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 827586
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2c(C)cccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C20H22N6O/c1-15-6-2-3-7-17(15)22-20(27)25-12-9-16(10-13-25)26-14-19(23-24-26)18-8-4-5-11-21-18/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: CUIKXSVDWCDSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methylphenyl)-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(2-methylphenyl)-4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8962975
• LogD (pH = 7.4): 2.8963041
• Log P: 2.8963044
• Molar Refractivity: 115.449 cm^3
• Polarizability: 40.3371 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.63
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3