N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 1341
• Molecular Formular: C23H30N2O
• Molecular Mass: 350.4971
• Monoisotopic Mass: 350.23581359
• SMILES: O=C(N(C1CCN(CC1)C(Cc1ccccc1)C)c1ccccc1)CC
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)C(Cc1ccccc1)C
• InChI: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
• InChIKey: NGTVDHYUFBKWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: α-methylfentanyl
• Synonyms: Alpha-methylfentanyl

Database IDs

• CAS Number: 79704-88-4
• PubChem SID: 46507153; 160964801
• PubChem CID: 62281

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0298215
• LogD (pH = 7.4): 2.62199
• Log P: 4.232074
• Molar Refractivity: 107.9013 cm^3
• Polarizability: 42.14634 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.49
• LOG S: -4.4
• Solubility (Water): 1.40e-02 g/l

DETAILS

DrugBank - DB01557

• Drug Groups: illicit; experimental
• External Links: Wikipedia