ethyl 3-[(4-aminopiperidin-1-yl)methyl]piperidine-1-carboxylate hydrochloride

• ChemBase ID: 55321
• Molecular Formular: C14H28ClN3O2
• Molecular Mass: 305.84402
• Monoisotopic Mass: 305.18700483
• SMILES: N1(C(=O)OCC)CC(CN2CCC(CC2)N)CCC1.Cl
• Canonical SMILES: CCOC(=O)N1CCCC(C1)CN1CCC(CC1)N.Cl
• InChI: InChI=1S/C14H27N3O2.ClH/c1-2-19-14(18)17-7-3-4-12(11-17)10-16-8-5-13(15)6-9-16;/h12-13H,2-11,15H2,1H3;1H
• InChIKey: LXLBJVGLOIOWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-aminopiperidin-1-yl)methyl]piperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-[(4-aminopiperidin-1-yl)methyl]piperidine-1-carboxylate hydrochloride
• Synonyms: Ethyl 3-[(4-aminopiperidin-1-yl)methyl]piperidine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13857429
• PubChem SID: 162060084
• PubChem CID: 56773554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.5317593
• LogD (pH = 7.4): -3.4501667
• Log P: 0.1333043
• Molar Refractivity: 76.1836 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false