5-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 551034
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)c[nH]c(=O)cc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H22N2O4/c1-21-8-6-15(11-18)5-2-7-17(10-15)14(20)12-3-4-13(19)16-9-12/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,16,19)
• InChIKey: FBFSOFPKCCLYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94409466
• LogD (pH = 7.4): -0.9443395
• Log P: -0.94408953
• Molar Refractivity: 79.7274 cm^3
• Polarizability: 30.192333 Å^3
• Polar Surface Area: 78.87 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: -1.65
• LOG S: -1.25
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5