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

• ChemBase ID: 402913
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCN1CCCCC1=O
• InChI: InChI=1S/C26H30N2O4/c29-24-10-4-5-16-27(24)18-15-25(30)28-17-6-7-21(19-28)26(31)20-11-13-23(14-12-20)32-22-8-2-1-3-9-22/h1-3,8-9,11-14,21H,4-7,10,15-19H2
• InChIKey: UVQQUZFZTLLHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502449
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9275851
• LogD (pH = 7.4): 2.9275854
• Log P: 2.9275854
• Molar Refractivity: 122.441 cm^3
• Polarizability: 47.44848 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.37
• LOG S: -3.34
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7