1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 662614
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C16H26N2O3/c1-2-7-16(13-19)8-4-10-18(12-16)15(21)6-11-17-9-3-5-14(17)20/h2,19H,1,3-13H2
• InChIKey: GGJFVQYWVGLJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -1.72
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.10281006
• LogD (pH = 7.4): -0.10280969
• Log P: -0.102809675
• Molar Refractivity: 81.5867 cm^3
• Polarizability: 31.552418 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.060691
• H Acceptors: 3