2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate

• ChemBase ID: 129095
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: c1ccccc1C1(CCCCC1)C(=O)OCCN1CCOCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)OCCN1CCOCC1
• InChI: InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
• InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate
• IUPAC Traditional name: 2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate
• Synonyms: PRE-084

Database IDs

• CAS Number: 138847-85-5
• PubChem SID: 162223394
• PubChem CID: 126402
• Wikipedia Title: PRE-084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8968062
• LogD (pH = 7.4): 3.5085382
• Log P: 3.526013
• Molar Refractivity: 90.3046 cm^3
• Polarizability: 35.790855 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true