propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate

• ChemBase ID: 130350
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: O=C(OC(C)C)C1(c2ccccc2)CCN(C)CC1
• Canonical SMILES: CN1CCC(CC1)(C(=O)OC(C)C)c1ccccc1
• InChI: InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
• InChIKey: XJKQCILVUHXVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate
• IUPAC Traditional name: properidine
• Synonyms: Ipropethidine; Properidine

Database IDs

• CAS Number: 561-76-2
• PubChem SID: 162224629
• PubChem CID: 62373
• Chemspider ID: 56161
• Unique Ingredient Identifier: R1493W1CJ0
• Wikipedia Title: Properidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27021196
• LogD (pH = 7.4): 2.0438964
• Log P: 2.8723755
• Molar Refractivity: 76.9025 cm^3
• Polarizability: 30.30936 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true