6-phenyl-3-(3-propoxypiperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 743853
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-2-13-25-16-9-6-12-22(14-16)20(24)17-10-11-18(21-19(17)23)15-7-4-3-5-8-15/h3-5,7-8,10-11,16H,2,6,9,12-14H2,1H3,(H,21,23)
• InChIKey: PYWSEVVOAWJMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-3-(3-propoxypiperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-phenyl-3-(3-propoxypiperidine-1-carbonyl)-1H-pyridin-2-one
• Synonyms: 6-phenyl-3-[(3-propoxy-1-piperidinyl)carbonyl]-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8403286
• LogD (pH = 7.4): 1.8395875
• Log P: 1.8403385
• Molar Refractivity: 98.9456 cm^3
• Polarizability: 37.34758 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.27
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5