2-(4-cyclopentanecarbonyl-1,4-diazepan-1-yl)ethan-1-ol

• ChemBase ID: 285820
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C(=O)(N1CCN(CCC1)CCO)C1CCCC1
• Canonical SMILES: OCCN1CCCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C13H24N2O2/c16-11-10-14-6-3-7-15(9-8-14)13(17)12-4-1-2-5-12/h12,16H,1-11H2
• InChIKey: JRKBSUDOQSWEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentanecarbonyl-1,4-diazepan-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-cyclopentanecarbonyl-1,4-diazepan-1-yl)ethanol
• Synonyms: 2-(4-cyclopentanecarbonyl-1,4-diazepan-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD19131512
• PubChem SID: 180671351
• PubChem CID: 55206550

CALCULATED PROPERTIES

• Acid pKa: 15.593172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9566535
• LogD (pH = 7.4): -0.2300472
• Log P: 0.30297467
• Molar Refractivity: 68.0683 cm^3
• Polarizability: 26.57363 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%