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

• ChemBase ID: 651125
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2ccccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(21-15-6-2-1-3-7-15)24-12-9-16(10-13-24)25-14-18(22-23-25)17-8-4-5-11-20-17/h1-8,11,14,16H,9-10,12-13H2,(H,21,26)
• InChIKey: MLEWZYQWRGKNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3828762
• LogD (pH = 7.4): 2.3828826
• Log P: 2.382883
• Molar Refractivity: 110.4078 cm^3
• Polarizability: 38.57142 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: 0.98
• LOG S: -2.58
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3