1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase ID: 350499
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-15-18(9-6-10-19(15)24)20(25)22-13-11-21(12-14-22,16(2)23)17-7-4-3-5-8-17/h3-10,24H,11-14H2,1-2H3
• InChIKey: KJGIQWWUSZQYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenylpiperidin-4-yl]ethanone
• Synonyms: 1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenyl-4-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.5735765
• LogD (pH = 7.4): 3.5679622
• Log P: 3.5736487
• Molar Refractivity: 98.4809 cm^3
• Polarizability: 37.355328 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.277438
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.47
• LOG S: -3.19
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3