1-methyl-4-phenylpiperidin-4-yl propanoate

• ChemBase ID: 1276
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: O(C1(CCN(CC1)C)c1ccccc1)C(=O)CC
• Canonical SMILES: CCC(=O)OC1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: BCQMRZRAWHNSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenylpiperidin-4-yl propanoate
• IUPAC Traditional name: PPMP
• Synonyms: 1-Methyl-4-phenyl-4-propionoxypiperidine

Database IDs

• CAS Number: 13147-09-6
• PubChem SID: 160964736; 46504635
• PubChem CID: 61583

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6458344
• LogD (pH = 7.4): 1.0883346
• Log P: 2.2981322
• Molar Refractivity: 71.993 cm^3
• Polarizability: 28.462584 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.91
• LOG S: -2.31
• Solubility (Water): 1.22e+00 g/l

DETAILS

DrugBank - DB01478

Drug information: illicit; experimental