(3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 695513
• Molecular Formular: C25H29FN4O2
• Molecular Mass: 436.5217632
• Monoisotopic Mass: 436.22745441
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C25H29FN4O2/c26-22-7-4-8-24(12-22)32-17-20-11-21(25(31)28-10-9-23-13-27-18-29-23)16-30(15-20)14-19-5-2-1-3-6-19/h1-8,12-13,18,20-21H,9-11,14-17H2,(H,27,29)(H,28,31)/t20-,21+/m0/s1
• InChIKey: XTSGAQDLYCBXAO-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0961275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0632685
• LogD (pH = 7.4): 1.2626678
• Log P: 2.9315863
• Molar Refractivity: 122.0699 cm^3
• Polarizability: 47.079926 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -4.42
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 9