(1S,8R)-5-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene

• ChemBase ID: 128113
• Molecular Formular: C21H26F3N5
• Molecular Mass: 405.4598496
• Monoisotopic Mass: 405.21403052
• SMILES: FC(F)(F)c1cc(ccc1)N1CCN(CCc2nnc3n2C[C@@H]2CCC[C@H]32)CC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)CCc1nnc2n1C[C@H]1[C@@H]2CCC1)(F)F
• InChI: InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1
• InChIKey: BNRMWKUVWLKDQJ-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8R)-5-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4,6-triazatricyclo[6.3.0.0^2,^6]undeca-2,4-diene
• IUPAC Traditional name: lorpiprazole
• Synonyms: Lorpiprazole

Database IDs

• CAS Number: 108785-69-9
• PubChem SID: 162222427
• PubChem CID: 20055414; 3045380
• Chemspider ID: 16736802
• Unique Ingredient Identifier: 0M14O7T47Q
• Wikipedia Title: Lorpiprazole

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1653728
• LogD (pH = 7.4): 2.8300238
• Log P: 3.224534
• Molar Refractivity: 108.398 cm^3
• Polarizability: 39.2298 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled