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

• ChemBase ID: 647507
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)cn(c(=O)cc1)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H24N2O4/c1-17-10-13(4-5-14(17)20)15(21)18-8-3-6-16(11-18,12-19)7-9-22-2/h4-5,10,19H,3,6-9,11-12H2,1-2H3
• InChIKey: KZLMNZJFUHXJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7204161
• LogD (pH = 7.4): -0.7204135
• Log P: -0.72041345
• Molar Refractivity: 84.6241 cm^3
• Polarizability: 32.02506 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.3
• LOG S: -1.65
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 5