1-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidine-3-carbonitrile

• ChemBase ID: 730697
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C14H17N3O3/c1-20-12-5-3-7-17(14(12)19)10-13(18)16-6-2-4-11(8-15)9-16/h3,5,7,11H,2,4,6,9-10H2,1H3
• InChIKey: CTQFUZBYYLMXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]piperidine-3-carbonitrile
• Synonyms: 1-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278862
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4880992
• LogD (pH = 7.4): -0.4880992
• Log P: -0.4880992
• Molar Refractivity: 74.568 cm^3
• Polarizability: 27.583366 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.49
• LOG S: -2.37
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 3