3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 728856
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H28N2O3/c1-3-9-20(14-23)10-6-11-22(13-20)19(25)16-12-15-7-4-5-8-17(15)21(2)18(16)24/h3,12,23H,1,4-11,13-14H2,2H3
• InChIKey: MBQANZVLMGSADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• Synonyms: 3-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3147056
• LogD (pH = 7.4): 1.3147076
• Log P: 1.3147078
• Molar Refractivity: 100.0883 cm^3
• Polarizability: 37.693806 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: 1.51
• LOG S: -3.0
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4