3-(4-methoxypiperidine-1-carbonyl)-1-phenylpyrrolidin-2-one

• ChemBase ID: 851058
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C1(=O)C(C(=O)N2CCC(CC2)OC)CCN1c1ccccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)C1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-22-14-7-10-18(11-8-14)16(20)15-9-12-19(17(15)21)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3
• InChIKey: UUKKJMKUBKIOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxypiperidine-1-carbonyl)-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-(4-methoxypiperidine-1-carbonyl)-1-phenylpyrrolidin-2-one
• Synonyms: 3-[(4-methoxy-1-piperidinyl)carbonyl]-1-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069192
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6382997
• LogD (pH = 7.4): 0.6382988
• Log P: 0.6382997
• Molar Refractivity: 83.315 cm^3
• Polarizability: 32.234913 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -1.66
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2