1-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 838848
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C16H28N2O3/c1-2-7-16(13-19)8-4-10-18(12-16)15(21)6-11-17-9-3-5-14(17)20/h19H,2-13H2,1H3
• InChIKey: YDCFHVYHJUFQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20117792
• LogD (pH = 7.4): 0.2011783
• Log P: 0.20117831
• Molar Refractivity: 81.5426 cm^3
• Polarizability: 31.797655 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.81
• LOG S: -2.05
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6