(2R,3R)-2-{7-[4-(2-fluorophenyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase ID: 188945
• Molecular Formular: C30H45FN2O3
• Molecular Mass: 500.6883032
• Monoisotopic Mass: 500.34142153
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)c1ccccc1F)O
• InChI: InChI=1S/C30H45FN2O3/c1-2-3-6-11-25(34)18-16-24-17-19-29(35)26(24)12-7-4-5-8-15-30(36)33-22-20-32(21-23-33)28-14-10-9-13-27(28)31/h9-10,13-14,16,18,24-26,34H,2-8,11-12,15,17,19-23H2,1H3/b18-16+/t24-,25+,26+/m0/s1
• InChIKey: QMZJGRVPIBESOS-UXLONQENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-{7-[4-(2-fluorophenyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-2-{7-[4-(2-fluorophenyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

Database IDs

• PubChem SID: 164244855
• PubChem CID: 16397216

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2613983
• LogD (pH = 7.4): 6.2614
• Log P: 6.2614
• Molar Refractivity: 145.2606 cm^3
• Polarizability: 55.52071 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds