1-(2-{1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 573778
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCC(CC1)CCN1CCCC1=O)C
• InChI: InChI=1S/C21H30N2O2/c1-16-5-6-17(2)19(14-16)15-21(25)23-12-8-18(9-13-23)7-11-22-10-3-4-20(22)24/h5-6,14,18H,3-4,7-13,15H2,1-2H3
• InChIKey: RMNQHFXXOBOYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(2,5-dimethylphenyl)acetyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5861654
• LogD (pH = 7.4): 2.5861654
• Log P: 2.5861654
• Molar Refractivity: 101.1772 cm^3
• Polarizability: 38.75378 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: 2.7
• LOG S: -4.0
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5