4-benzyl-1-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 860710
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-25-15-17-7-9-21(10-8-17)20(24)14-22-13-18(12-19(22)23)11-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3
• InChIKey: YMKZATQMNJCRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 4-benzyl-1-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478659
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1275918
• LogD (pH = 7.4): 1.1275918
• Log P: 1.1275918
• Molar Refractivity: 97.3159 cm^3
• Polarizability: 37.763092 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -2.97
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6