methyl 2-(4-acetyl-4-phenylpiperidin-1-yl)propanoate

• ChemBase ID: 547544
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C1(CCN(C(C(=O)OC)C)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COC(=O)C(N1CCC(CC1)(C(=O)C)c1ccccc1)C
• InChI: InChI=1S/C17H23NO3/c1-13(16(20)21-3)18-11-9-17(10-12-18,14(2)19)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
• InChIKey: KMAAXDUTGYCDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-acetyl-4-phenylpiperidin-1-yl)propanoate
• IUPAC Traditional name: methyl 2-(4-acetyl-4-phenylpiperidin-1-yl)propanoate
• Synonyms: methyl 2-(4-acetyl-4-phenyl-1-piperidinyl)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.689798
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5636264
• LogD (pH = 7.4): 2.4377987
• Log P: 2.4753654
• Molar Refractivity: 81.8647 cm^3
• Polarizability: 32.21653 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.21
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5