5-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 376712
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H20N2O3/c1-2-6-15(11-18)7-3-8-17(10-15)14(20)12-4-5-13(19)16-9-12/h2,4-5,9,18H,1,3,6-8,10-11H2,(H,16,19)
• InChIKey: AURWMJOHBZYYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 29.225878 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.587141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.009961837
• LogD (pH = 7.4): -0.010206719
• Log P: -0.009956716
• Molar Refractivity: 77.6926 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: -0.46
• LOG S: -2.13