1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 128223
• Molecular Formular: C26H40N4
• Molecular Mass: 408.6226
• Monoisotopic Mass: 408.3252973
• SMILES: CC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2nc1[C@@H]1CCCNC1
• Canonical SMILES: CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2c1cccc2)[C@@H]1CCCNC1
• InChI: InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1
• InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1,3-benzodiazole
• Synonyms: MCOPPB

Database IDs

• CAS Number: 1028969-49-4
• PubChem SID: 162222532
• PubChem CID: 24800108
• Chemspider ID: 21378267
• Wikipedia Title: MCOPPB

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9504247
• LogD (pH = 7.4): -0.51542693
• Log P: 4.861521
• Molar Refractivity: 124.889 cm^3
• Polarizability: 50.42628 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true