(3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase ID: 398909
• Molecular Formular: C22H36FN3O2
• Molecular Mass: 393.5385432
• Monoisotopic Mass: 393.27915563
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCCN(C)C)C
• InChI: InChI=1S/C22H36FN3O2/c1-17(2)13-26-14-18(16-28-21-8-5-7-20(23)12-21)11-19(15-26)22(27)24-9-6-10-25(3)4/h5,7-8,12,17-19H,6,9-11,13-16H2,1-4H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: OQMGYRXJFDGYHU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(2-methylpropyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[3-(dimethylamino)propyl]-5-[(3-fluorophenoxy)methyl]-1-isobutyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.148777
• LogD (pH = 7.4): -1.6114863
• Log P: 2.605533
• Molar Refractivity: 112.3414 cm^3
• Polarizability: 43.653835 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -3.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8