5-(3-benzoylpiperidine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 688631
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1(c2ncc(C(=O)N3CC(C(=O)c4ccccc4)CCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19(15-5-2-1-3-6-15)17-7-4-10-24(12-17)20(27)16-8-9-18(21-11-16)25-13-22-23-14-25/h1-3,5-6,8-9,11,13-14,17H,4,7,10,12H2
• InChIKey: JEDSXAGEJRKMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzoylpiperidine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-(3-benzoylpiperidine-1-carbonyl)-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: phenyl(1-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390104
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4335841
• LogD (pH = 7.4): 1.4339882
• Log P: 1.4339933
• Molar Refractivity: 113.296 cm^3
• Polarizability: 37.780846 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -3.4
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4