1-(2-{1-[2-(3,4-dimethylphenyl)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 697140
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H30N2O2/c1-16-8-9-18(14-17(16)2)15-21(25)23-12-4-3-6-19(23)10-13-22-11-5-7-20(22)24/h8-9,14,19H,3-7,10-13,15H2,1-2H3
• InChIKey: ZARWKAXTKDJHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(3,4-dimethylphenyl)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(3,4-dimethylphenyl)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(3,4-dimethylphenyl)acetyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.720881
• LogD (pH = 7.4): 2.7208812
• Log P: 2.7208812
• Molar Refractivity: 100.9268 cm^3
• Polarizability: 38.75382 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -4.26
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5