1-{4-oxo-4-[3-(2-phenylethyl)piperidin-1-yl]butyl}pyrrolidin-2-one

• ChemBase ID: 767740
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H30N2O2/c24-20-10-5-14-22(20)15-6-11-21(25)23-16-4-9-19(17-23)13-12-18-7-2-1-3-8-18/h1-3,7-8,19H,4-6,9-17H2
• InChIKey: QYGHQSFNRRAIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-oxo-4-[3-(2-phenylethyl)piperidin-1-yl]butyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-oxo-4-[3-(2-phenylethyl)piperidin-1-yl]butyl}pyrrolidin-2-one
• Synonyms: 1-{4-oxo-4-[3-(2-phenylethyl)-1-piperidinyl]butyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 38.834667 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5264134
• LogD (pH = 7.4): 2.5264137
• Log P: 2.5264137
• Molar Refractivity: 100.2198 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -3.17