5-chloro-4,6-dimethyl-2-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 405917
• Molecular Formular: C17H23ClN4O
• Molecular Mass: 334.84372
• Monoisotopic Mass: 334.15603906
• SMILES: c1(c(c(c(c(n1)C)Cl)C)C#N)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: N#Cc1c(nc(c(c1C)Cl)C)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H23ClN4O/c1-12-15(11-19)17(20-13(2)16(12)18)22-7-5-21(6-8-22)14-3-9-23-10-4-14/h14H,3-10H2,1-2H3
• InChIKey: ILJAEGHWOBMXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-2-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-2-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 5-chloro-4,6-dimethyl-2-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.016310398
• LogD (pH = 7.4): 1.7636133
• Log P: 2.3713129
• Molar Refractivity: 93.3279 cm^3
• Polarizability: 35.15225 Å^3
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.15
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 2