(3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-1-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase ID: 476205
• Molecular Formular: C19H29FN2O3
• Molecular Mass: 352.4435632
• Monoisotopic Mass: 352.21622102
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)COc1cc(F)ccc1)CC(C)C
• Canonical SMILES: OCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)CC(C)C
• InChI: InChI=1S/C19H29FN2O3/c1-14(2)10-22-11-15(8-16(12-22)19(24)21-6-7-23)13-25-18-5-3-4-17(20)9-18/h3-5,9,14-16,23H,6-8,10-13H2,1-2H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: ASGLDUSNIMSXGP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.5936307
• LogD (pH = 7.4): -0.48753852
• Log P: 1.8368267
• Molar Refractivity: 95.7492 cm^3
• Polarizability: 37.24622 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.880127
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.3
• LOG S: -2.96
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4