3-(piperidine-1-carbonyl)-2-(pyridin-4-yl)pyridine

• ChemBase ID: 576939
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1(C(=O)N2CCCCC2)c(nccc1)c1ccncc1
• Canonical SMILES: O=C(c1cccnc1c1ccncc1)N1CCCCC1
• InChI: InChI=1S/C16H17N3O/c20-16(19-11-2-1-3-12-19)14-5-4-8-18-15(14)13-6-9-17-10-7-13/h4-10H,1-3,11-12H2
• InChIKey: IMUUZPQJFTXYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)-2-(pyridin-4-yl)pyridine
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)-2-(pyridin-4-yl)pyridine
• Synonyms: 3-(piperidin-1-ylcarbonyl)-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7092696
• LogD (pH = 7.4): 1.7192068
• Log P: 1.7193352
• Molar Refractivity: 77.5222 cm^3
• Polarizability: 30.81345 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.49
• LOG S: -1.57
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2