3-(2-methylpiperidin-1-yl)propyl 4-(cyclohexyloxy)benzoate

• ChemBase ID: 126805
• Molecular Formular: C22H33NO3
• Molecular Mass: 359.50232
• Monoisotopic Mass: 359.24604392
• SMILES: O=C(OCCCN1C(CCCC1)C)c1ccc(OC2CCCCC2)cc1
• Canonical SMILES: CC1CCCCN1CCCOC(=O)c1ccc(cc1)OC1CCCCC1
• InChI: InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19-11-13-21(14-12-19)26-20-9-3-2-4-10-20/h11-14,18,20H,2-10,15-17H2,1H3
• InChIKey: YLRNESBGEGGQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpiperidin-1-yl)propyl 4-(cyclohexyloxy)benzoate
• IUPAC Traditional name: cyclomethycaine
• Synonyms: Cyclomethycaine

Database IDs

• CAS Number: 139-62-8
• PubChem SID: 162221133
• PubChem CID: 10839
• CHEMBL: 127487
• Chemspider ID: 10382
• Wikipedia Title: Cyclomethycaine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5499201
• LogD (pH = 7.4): 2.73247
• Log P: 4.9638677
• Molar Refractivity: 105.006 cm^3
• Polarizability: 41.27612 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true