tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate

• ChemBase ID: 283083
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C(=O)(N1CCN(CC(c2cnccc2)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(c1cccnc1)O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)12-14(20)13-5-4-6-17-11-13/h4-6,11,14,20H,7-10,12H2,1-3H3
• InChIKey: BPOIUEVXBMSRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[2-hydroxy-2-(pyridin-3-yl)ethyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11968491
• PubChem SID: 180668614
• PubChem CID: 54595608

CALCULATED PROPERTIES

• Acid pKa: 13.860057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.025058787
• LogD (pH = 7.4): 0.78285563
• Log P: 0.81389993
• Molar Refractivity: 84.1568 cm^3
• Polarizability: 33.01008 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.567

Product Information

• Purity: 95%