1-[1-(4-ethylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 319767
• Molecular Formular: C23H27NO2
• Molecular Mass: 349.46598
• Monoisotopic Mass: 349.20417911
• SMILES: N1(C(=O)c2ccc(cc2)CC)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H27NO2/c1-2-18-10-13-20(14-11-18)23(26)24-16-6-9-21(17-24)22(25)15-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,21H,2,6,9,12,15-17H2,1H3
• InChIKey: AXZXBZFKZBCORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-ethylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(4-ethylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-[1-(4-ethylbenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.644642
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.06678
• LogD (pH = 7.4): 5.0667806
• Log P: 5.0667806
• Molar Refractivity: 105.6739 cm^3
• Polarizability: 40.44979 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.42
• LOG S: -4.67
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6