1-{2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl}piperidin-2-one

• ChemBase ID: 587755
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C25H28N2O4/c28-23-10-4-5-15-27(23)18-24(29)26-16-6-7-20(17-26)25(30)19-11-13-22(14-12-19)31-21-8-2-1-3-9-21/h1-3,8-9,11-14,20H,4-7,10,15-18H2
• InChIKey: AQBLABXAZCDZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl}piperidin-2-one
• Synonyms: 1-{2-oxo-2-[3-(4-phenoxybenzoyl)-1-piperidinyl]ethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501379
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6905725
• LogD (pH = 7.4): 2.6905725
• Log P: 2.6905725
• Molar Refractivity: 117.7416 cm^3
• Polarizability: 45.608055 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: 4.42
• LOG S: -3.04
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6