1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl](1,2,2-2H3)butan-1-ol

• ChemBase ID: 134963
• Molecular Formular: C32H41NO2
• Molecular Mass: 471.67344
• Monoisotopic Mass: 471.31372956
• SMILES: C(CCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)C(c1ccc(cc1)C(C)(C)C)O
• Canonical SMILES: OC(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
• InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl](1,2,2-^2H₃)butan-1-ol
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl](1,2,2-^2H₃)butan-1-ol
• Synonyms: Terfenadine-(butanol-1,2,2-d3); 特非那丁（丁醇-1,2,2-d3）

Database IDs

• MDL Number: MFCD08460927
• PubChem SID: 162229238
• PubChem CID: 71309011

CALCULATED PROPERTIES

• Acid pKa: 13.197068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2679386
• LogD (pH = 7.4): 4.8515763
• Log P: 6.4791093
• Molar Refractivity: 146.2674 cm^3
• Polarizability: 57.328873 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 474.67 by atom % calculation
• Empirical Formula (Hill Notation): C32D3H38NO2

DETAILS

Sigma Aldrich - 614327

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.