ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride

• ChemBase ID: 55322
• Molecular Formular: C13H27Cl2N3O2
• Molecular Mass: 328.27838
• Monoisotopic Mass: 327.14803248
• SMILES: N1(C(=O)OCC)CCC(CN2CCNCC2)CC1.Cl.Cl
• Canonical SMILES: CCOC(=O)N1CCC(CC1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H25N3O2.2ClH/c1-2-18-13(17)16-7-3-12(4-8-16)11-15-9-5-14-6-10-15;;/h12,14H,2-11H2,1H3;2*1H
• InChIKey: HCARENOCWWDCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride
• IUPAC Traditional name: ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride
• Synonyms: Ethyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate dihydrochloride

Database IDs

• MDL Number: MFCD13857430
• PubChem SID: 162060085
• PubChem CID: 56773555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1585345
• LogD (pH = 7.4): -1.8422611
• Log P: 0.34464142
• Molar Refractivity: 71.656 cm^3
• Polarizability: 28.173874 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false