7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(piperidin-1-yl)ethyl]heptanamide

• ChemBase ID: 187148
• Molecular Formular: C27H48N2O3
• Molecular Mass: 448.68162
• Monoisotopic Mass: 448.36649341
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCN1CCCCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCN1CCCCC1)O
• InChI: InChI=1S/C27H48N2O3/c1-2-3-7-12-24(30)17-15-23-16-18-26(31)25(23)13-8-4-5-9-14-27(32)28-19-22-29-20-10-6-11-21-29/h15,17,23-25,30H,2-14,16,18-22H2,1H3,(H,28,32)/b17-15+/t23-,24-,25+/m0/s1
• InChIKey: KJCYWBYEGKONIB-NULLENPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(piperidin-1-yl)ethyl]heptanamide
• IUPAC Traditional name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(piperidin-1-yl)ethyl]heptanamide

Database IDs

• PubChem SID: 164243058
• PubChem CID: 16396748

CALCULATED PROPERTIES

• Acid pKa: 15.888374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2030299
• LogD (pH = 7.4): 3.963739
• Log P: 5.025793
• Molar Refractivity: 133.76 cm^3
• Polarizability: 52.188316 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds