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

• ChemBase ID: 835735
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCC(C)C)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C17H24FN3O2/c1-11(2)8-20-16(22)12-7-13(10-19-9-12)17(23)21-15-5-3-14(18)4-6-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,20,22)(H,21,23)/t12-,13+/m0/s1
• InChIKey: NVAWMNCXECAHQU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.382143
• LogD (pH = 7.4): 0.09405975
• Log P: 1.652832
• Molar Refractivity: 87.964 cm^3
• Polarizability: 33.467613 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -3.08
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4