1-(2-oxo-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 554957
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C21H28N2O4/c1-15(2)27-18-8-3-6-16(12-18)21(26)17-7-4-10-22(13-17)20(25)14-23-11-5-9-19(23)24/h3,6,8,12,15,17H,4-5,7,9-11,13-14H2,1-2H3
• InChIKey: GEXNNXVTPSMKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[3-(3-isopropoxybenzoyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.246084
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3614285
• LogD (pH = 7.4): 1.3614285
• Log P: 1.3614285
• Molar Refractivity: 102.5304 cm^3
• Polarizability: 39.65493 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -1.84
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5