methyl 2-methyl-2-[4-(4-{4-[(2H5)phenyl(phenyl)methoxy]piperidin-1-yl}butanoyl)phenyl]propanoate

• ChemBase ID: 163811
• Molecular Formular: C33H39NO4
• Molecular Mass: 513.66706
• Monoisotopic Mass: 513.28790873
• SMILES: c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C33H39NO4/c1-33(2,32(36)37-3)28-18-16-25(17-19-28)30(35)15-10-22-34-23-20-29(21-24-34)38-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
• InChIKey: MSGNQXZBCGURTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-2-[4-(4-{4-[(^2H₅)phenyl(phenyl)methoxy]piperidin-1-yl}butanoyl)phenyl]propanoate
• IUPAC Traditional name: methyl 2-methyl-2-[4-(4-{4-[(^2H₅)phenyl(phenyl)methoxy]piperidin-1-yl}butanoyl)phenyl]propanoate
• Synonyms: 4-[4-[4-(Diphenylmethoxy-d5)-1-piperidinyl]-1-oxobutyl]-α,α-dimethyl-benzeneacetic Acid Methyl Ester; Carebastine-d5 Methyl Ester

Database IDs

• PubChem SID: 162257946
• PubChem CID: 46780188

CALCULATED PROPERTIES

• Acid pKa: 16.33338
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4823575
• LogD (pH = 7.4): 5.2437468
• Log P: 6.300608
• Molar Refractivity: 151.8673 cm^3
• Polarizability: 59.480247 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - C183447

Intermediate for the synthesis of labelled Carebastine