1-{3-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 519511
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)CCN1CCCC1=O
• InChI: InChI=1S/C23H32N2O3/c1-23(2,3)19-10-8-17(9-11-19)22(28)18-6-4-14-25(16-18)21(27)12-15-24-13-5-7-20(24)26/h8-11,18H,4-7,12-16H2,1-3H3
• InChIKey: ZFCZLWZKIPDBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[3-(4-tert-butylbenzoyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.498974
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5277855
• LogD (pH = 7.4): 2.5277858
• Log P: 2.5277858
• Molar Refractivity: 110.2651 cm^3
• Polarizability: 42.566593 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -2.9
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6