1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 857137
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: N1(C(=O)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-15(22)21-13-5-6-17(14-21)20(23)16-9-11-19(12-10-16)24-18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3
• InChIKey: MOXDIDMIYXSCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: (1-acetyl-3-piperidinyl)(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.50259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.900608
• LogD (pH = 7.4): 2.900608
• Log P: 2.900608
• Molar Refractivity: 92.5451 cm^3
• Polarizability: 35.91768 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -2.86
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4