(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 695796
• Molecular Formular: C26H29F3N4O3
• Molecular Mass: 502.5286696
• Monoisotopic Mass: 502.21917547
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C26H29F3N4O3/c27-26(28,29)21-2-1-3-24(11-21)36-16-19-10-20(25(35)31-9-8-22-12-30-17-32-22)15-33(14-19)13-18-4-6-23(34)7-5-18/h1-7,11-12,17,19-20,34H,8-10,13-16H2,(H,30,32)(H,31,35)/t19-,20+/m0/s1
• InChIKey: PQCDYXBUHQWLAB-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(4-hydroxybenzyl)-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.56316
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.44843736
• LogD (pH = 7.4): 1.9914283
• Log P: 3.0622914
• Molar Refractivity: 129.8081 cm^3
• Polarizability: 49.05819 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.75
• LOG S: -5.17
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 9