1-(2-{1-[2-(benzyloxy)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 676584
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)COCc2ccccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)COCc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-19-10-6-12-21(19)14-11-18-9-4-5-13-22(18)20(24)16-25-15-17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2
• InChIKey: GBLFMZJERSQZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(benzyloxy)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(benzyloxy)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(benzyloxy)acetyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.77616
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.41005
• LogD (pH = 7.4): 1.4100502
• Log P: 1.4100502
• Molar Refractivity: 97.1885 cm^3
• Polarizability: 37.759224 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.78
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7