3-(3-hydroxypiperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 557814
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C13H18N2O3/c1-8-6-9(2)14-12(17)11(8)13(18)15-5-3-4-10(16)7-15/h6,10,16H,3-5,7H2,1-2H3,(H,14,17)
• InChIKey: BMOVAIKDUNZXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5345906
• LogD (pH = 7.4): -0.5346784
• Log P: -0.534589
• Molar Refractivity: 69.3398 cm^3
• Polarizability: 25.80179 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.86
• LOG S: -1.6
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1