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

• ChemBase ID: 188959
• Molecular Formular: C30H45ClN2O3
• Molecular Mass: 517.1429
• Monoisotopic Mass: 516.31187099
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C30H45ClN2O3/c1-2-3-6-9-27(34)18-12-24-13-19-29(35)28(24)10-7-4-5-8-11-30(36)33-22-20-32(21-23-33)26-16-14-25(31)15-17-26/h12,14-18,24,27-28,34H,2-11,13,19-23H2,1H3/b18-12+/t24-,27+,28+/m0/s1
• InChIKey: GYWAUJAQRSBJFI-AKVIEKCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244869
• PubChem CID: 16397221

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.7220683
• LogD (pH = 7.4): 6.7227345
• Log P: 6.722743
• Molar Refractivity: 149.849 cm^3
• Polarizability: 57.717804 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