6-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 704621
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCCC1)c1[nH]c(=O)ccc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C17H22N2O2/c1-3-10-17(11-4-2)12-5-6-13-19(17)16(21)14-8-7-9-15(20)18-14/h3-4,7-9H,1-2,5-6,10-13H2,(H,18,20)
• InChIKey: CDHPHNGKKQZOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-[(2,2-diallylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.566704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1585858
• LogD (pH = 7.4): 2.15601
• Log P: 2.1586218
• Molar Refractivity: 86.5034 cm^3
• Polarizability: 32.03309 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.76
• LOG S: -2.79
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5