(3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 372861
• Molecular Formular: C28H32FN3O2
• Molecular Mass: 461.5709832
• Monoisotopic Mass: 461.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCC)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O2/c1-2-3-14-30-27(33)23-16-24(28(34)31-26-12-10-25(29)11-13-26)19-32(18-23)17-20-8-9-21-6-4-5-7-22(21)15-20/h4-13,15,23-24H,2-3,14,16-19H2,1H3,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: OQZCOURHYPFQOP-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-butyl-N'-(4-fluorophenyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5015038
• LogD (pH = 7.4): 2.9249809
• Log P: 4.829426
• Molar Refractivity: 134.4509 cm^3
• Polarizability: 52.38059 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.49
• LOG S: -5.48
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6