5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 550386
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-17(12-22)19(26)23-13-18(14)20(27)24-10-8-21(9-11-24,15(2)25)16-6-4-3-5-7-16/h3-7,13H,8-11H2,1-2H3,(H,23,26)
• InChIKey: CCSOSKWAHSRFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.00539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2282834
• LogD (pH = 7.4): 0.8066058
• Log P: 1.2400997
• Molar Refractivity: 101.5247 cm^3
• Polarizability: 38.35146 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.74
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3