1-{2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 512393
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H32N2O2/c1-22(2,3)19-8-6-18(7-9-19)21(26)24-15-11-17(12-16-24)10-14-23-13-4-5-20(23)25/h6-9,17H,4-5,10-16H2,1-3H3
• InChIKey: HMSBQTMWMNGNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[1-(4-tert-butylbenzoyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1242135
• LogD (pH = 7.4): 3.1242137
• Log P: 3.1242137
• Molar Refractivity: 105.7093 cm^3
• Polarizability: 40.45407 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: 2.47
• LOG S: -3.91
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5