5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 754028
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1C)C#N
• InChI: InChI=1S/C20H21N3O4/c1-13-17(11-21)19(24)22-12-18(13)20(25)23-9-7-16(8-10-23)27-15-5-3-14(26-2)4-6-15/h3-6,12,16H,7-10H2,1-2H3,(H,22,24)
• InChIKey: BKIAKAQIRDSXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.005389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6302689
• LogD (pH = 7.4): 0.20859095
• Log P: 0.64208513
• Molar Refractivity: 99.4431 cm^3
• Polarizability: 37.813652 Å^3
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.96
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4