5-acetyl-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 725932
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C22H26N2O4/c1-14-19(15(2)25)13-20(21(27)23-14)22(28)24-12-4-3-5-17(24)9-6-16-7-10-18(26)11-8-16/h7-8,10-11,13,17,26H,3-6,9,12H2,1-2H3,(H,23,27)
• InChIKey: RGXJLCXTRDJWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• Synonyms: 5-acetyl-3-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2754862
• LogD (pH = 7.4): 2.27154
• Log P: 2.2755375
• Molar Refractivity: 108.8663 cm^3
• Polarizability: 40.953636 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.63
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 5