(1R,2R)-2-(piperidin-1-yl)cycloheptan-1-ol

• ChemBase ID: 57416
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: N1([C@H]2[C@H](O)CCCCC2)CCCCC1
• Canonical SMILES: O[C@@H]1CCCCC[C@H]1N1CCCCC1
• InChI: InChI=1S/C12H23NO/c14-12-8-4-1-3-7-11(12)13-9-5-2-6-10-13/h11-12,14H,1-10H2/t11-,12-/m1/s1
• InChIKey: MBQOZOVWEOSXAT-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-(piperidin-1-yl)cycloheptan-1-ol
• IUPAC Traditional name: (1R,2R)-2-(piperidin-1-yl)cycloheptan-1-ol
• Synonyms: trans-2-Piperidin-1-ylcycloheptanol

Database IDs

• MDL Number: MFCD19103257
• PubChem SID: 162062179
• PubChem CID: 46318232

CALCULATED PROPERTIES

• Acid pKa: 14.597208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2742866
• LogD (pH = 7.4): -0.65960956
• Log P: 2.2094712
• Molar Refractivity: 59.1068 cm^3
• Polarizability: 23.525063 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false