methyl 1-(4-aminobutyl)piperidine-4-carboxylate

• ChemBase ID: 258337
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(C1CCN(CC1)CCCCN)OC
• Canonical SMILES: NCCCCN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C11H22N2O2/c1-15-11(14)10-4-8-13(9-5-10)7-3-2-6-12/h10H,2-9,12H2,1H3
• InChIKey: MGQGMNHVLWJVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-aminobutyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-aminobutyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(4-aminobutyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD11857792
• PubChem SID: 164314247
• PubChem CID: 39870528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0166717
• LogD (pH = 7.4): -3.9860973
• Log P: 0.18951277
• Molar Refractivity: 60.5989 cm^3
• Polarizability: 24.078953 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%