1-(piperidin-2-ylmethyl)pyrrolidin-3-ol dihydrochloride

• ChemBase ID: 48182
• Molecular Formular: C10H22Cl2N2O
• Molecular Mass: 257.20048
• Monoisotopic Mass: 256.11091869
• SMILES: N1(CC2NCCCC2)CC(CC1)O.Cl.Cl
• Canonical SMILES: OC1CCN(C1)CC1CCCCN1.Cl.Cl
• InChI: InChI=1S/C10H20N2O.2ClH/c13-10-4-6-12(8-10)7-9-3-1-2-5-11-9;;/h9-11,13H,1-8H2;2*1H
• InChIKey: UHXQEBFRSGXNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-2-ylmethyl)pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: 1-(piperidin-2-ylmethyl)pyrrolidin-3-ol dihydrochloride
• Synonyms: 1-(2-Piperidinylmethyl)-3-pyrrolidinol dihydrochloride

Database IDs

• MDL Number: MFCD13561722
• PubChem SID: 162052945
• PubChem CID: 56831742

CALCULATED PROPERTIES

• Acid pKa: 14.847275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6032553
• LogD (pH = 7.4): -2.6527493
• Log P: -0.006000894
• Molar Refractivity: 53.3836 cm^3
• Polarizability: 21.362965 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false