4-methyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carbonitrile

• ChemBase ID: 562230
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C14H17N3O2/c1-10-7-11(8-12(18)16-10)13(19)17-5-3-14(2,9-15)4-6-17/h7-8H,3-6H2,1-2H3,(H,16,18)
• InChIKey: JCAVWBVNFPFYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-methyl-1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidine-4-carbonitrile
• Synonyms: 4-methyl-1-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01853091
• LogD (pH = 7.4): -0.018632494
• Log P: -0.018528186
• Molar Refractivity: 73.3414 cm^3
• Polarizability: 26.857786 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.52
• LOG S: -2.22
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 1