methyl 4-amino-1-benzylpiperidine-4-carboxylate

• ChemBase ID: 248119
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C1(C(=O)OC)(CCN(CC1)Cc1ccccc1)N
• Canonical SMILES: COC(=O)C1(N)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c1-18-13(17)14(15)7-9-16(10-8-14)11-12-5-3-2-4-6-12/h2-6H,7-11,15H2,1H3
• InChIKey: GRSLQEBUAGDFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1-benzylpiperidine-4-carboxylate
• IUPAC Traditional name: methyl 4-amino-1-benzylpiperidine-4-carboxylate
• Synonyms: methyl 4-amino-1-benzylpiperidine-4-carboxylate

Database IDs

• MDL Number: MFCD08751635
• PubChem SID: 164304029
• PubChem CID: 3044632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2204273
• LogD (pH = 7.4): -0.10304389
• Log P: 0.9778449
• Molar Refractivity: 70.876 cm^3
• Polarizability: 28.147392 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%