2-[4-(oxane-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 405128
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(N2CCN(C(=O)C3OCCCC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1CCCCO1
• InChI: InChI=1S/C16H20N4O2/c17-12-13-4-3-6-18-15(13)19-7-9-20(10-8-19)16(21)14-5-1-2-11-22-14/h3-4,6,14H,1-2,5,7-11H2
• InChIKey: WBGZKTRYCZAPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(oxane-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(oxane-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-[4-(tetrahydro-2H-pyran-2-ylcarbonyl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2755078
• LogD (pH = 7.4): 1.2763747
• Log P: 1.2763858
• Molar Refractivity: 83.0268 cm^3
• Polarizability: 31.284763 Å^3
• Polar Surface Area: 69.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 0.23
• LOG S: -3.16
• Polar Surface Area: 69.46 Å^2