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

• ChemBase ID: 579491
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)Nc2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cccnc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H22N6O2/c1-15(28)16-4-6-18(7-5-16)23-21(29)26-11-8-19(9-12-26)27-14-20(24-25-27)17-3-2-10-22-13-17/h2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,23,29)
• InChIKey: ONSDWJHIBCEUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5403079
• LogD (pH = 7.4): 1.5544943
• Log P: 1.5546802
• Molar Refractivity: 121.1826 cm^3
• Polarizability: 42.29842 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.7
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4