(3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 316393
• Molecular Formular: C25H32FN3O3
• Molecular Mass: 441.5382832
• Monoisotopic Mass: 441.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCOc1ccccc1)C
• InChI: InChI=1S/C25H32FN3O3/c1-18(2)15-29-16-19(24(30)27-12-13-32-23-6-4-3-5-7-23)14-20(17-29)25(31)28-22-10-8-21(26)9-11-22/h3-11,18-20H,12-17H2,1-2H3,(H,27,30)(H,28,31)/t19-,20+/m0/s1
• InChIKey: UZUSVCRIXLZWSD-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(4-fluorophenyl)-1-isobutyl-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23330273
• LogD (pH = 7.4): 1.2445066
• Log P: 3.6799295
• Molar Refractivity: 123.8109 cm^3
• Polarizability: 47.402115 Å^3
• Polar Surface Area: 70.67 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: 5.73
• LOG S: -4.78
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8