3-(pyrrolidin-1-ylmethyl)piperidine hydrate dihydrochloride

• ChemBase ID: 310246
• Molecular Formular: C10H24Cl2N2O
• Molecular Mass: 259.21636
• Monoisotopic Mass: 258.12656876
• SMILES: N1(CC2CNCCC2)CCCC1.Cl.Cl.O
• Canonical SMILES: C1CCC(CN1)CN1CCCC1.O.Cl.Cl
• InChI: InChI=1S/C10H20N2.2ClH.H2O/c1-2-7-12(6-1)9-10-4-3-5-11-8-10;;;/h10-11H,1-9H2;2*1H;1H2
• InChIKey: MACZWWOTJWCWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)piperidine hydrate dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)piperidine hydrate dihydrochloride
• Synonyms: 3-(1-pyrrolidinylmethyl)piperidine dihydrochloride hydrate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.518945
• LogD (pH = 7.4): -3.5383081
• Log P: 0.7418826
• Molar Refractivity: 52.4047 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2