3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 678966
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C20H24N2O4/c1-13-12-18(23)19(14(2)21-13)20(24)22-10-8-17(9-11-22)26-16-6-4-15(25-3)5-7-16/h4-7,12,17H,8-11H2,1-3H3,(H,21,23)
• InChIKey: LXGGOXJDGQDFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.78333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4000889
• LogD (pH = 7.4): 1.4000725
• Log P: 1.4000896
• Molar Refractivity: 101.3919 cm^3
• Polarizability: 37.94902 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.04
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4