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

• ChemBase ID: 749553
• Molecular Formular: C24H28FN5O2
• Molecular Mass: 437.5098232
• Monoisotopic Mass: 437.22270338
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H28FN5O2/c25-21-2-1-3-23(11-21)32-16-19-10-20(24(31)28-9-6-22-12-27-17-29-22)15-30(14-19)13-18-4-7-26-8-5-18/h1-5,7-8,11-12,17,19-20H,6,9-10,13-16H2,(H,27,29)(H,28,31)/t19-,20+/m0/s1
• InChIKey: NFKGUNYLCMLCRM-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9531702
• LogD (pH = 7.4): 0.5376546
• Log P: 1.7139139
• Molar Refractivity: 119.913 cm^3
• Polarizability: 46.19258 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -3.81
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9