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

• ChemBase ID: 839249
• Molecular Formular: C24H30FN3O2
• Molecular Mass: 411.5123032
• Monoisotopic Mass: 411.23220544
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC(C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C24H30FN3O2/c1-17(2)13-26-23(29)19-12-20(24(30)27-22-10-8-21(25)9-11-22)16-28(15-19)14-18-6-4-3-5-7-18/h3-11,17,19-20H,12-16H2,1-2H3,(H,26,29)(H,27,30)/t19-,20+/m0/s1
• InChIKey: VUJVSPGGZFXPPI-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49736184
• LogD (pH = 7.4): 2.0228848
• Log P: 3.760353
• Molar Refractivity: 117.8713 cm^3
• Polarizability: 44.872524 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.19
• LOG S: -4.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6