(3S,5R)-1-benzyl-N3-[(3,5-dimethylphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 331010
• Molecular Formular: C29H32FN3O2
• Molecular Mass: 473.5816832
• Monoisotopic Mass: 473.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(cc(c2)C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C29H32FN3O2/c1-20-12-21(2)14-23(13-20)16-31-28(34)24-15-25(29(35)32-27-10-8-26(30)9-11-27)19-33(18-24)17-22-6-4-3-5-7-22/h3-14,24-25H,15-19H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+/m0/s1
• InChIKey: YBLDSMKKCBUONR-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-benzyl-N3-[(3,5-dimethylphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-1-benzyl-N3-[(3,5-dimethylphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-1-benzyl-N-(3,5-dimethylbenzyl)-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9960585
• LogD (pH = 7.4): 3.5106392
• Log P: 5.267366
• Molar Refractivity: 138.8221 cm^3
• Polarizability: 52.467396 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.56
• LOG S: -6.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7