3-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 626911
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H24N2O3/c1-3-7-16(12-19)8-5-10-18(11-16)15(21)13-6-4-9-17(2)14(13)20/h4,6,9,19H,3,5,7-8,10-12H2,1-2H3
• InChIKey: LZYQTJQTXYJVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6698952
• LogD (pH = 7.4): 0.66989654
• Log P: 0.66989654
• Molar Refractivity: 82.6203 cm^3
• Polarizability: 31.307533 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.27
• LOG S: -2.87
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4