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

• ChemBase ID: 671959
• Molecular Formular: C27H29FN4O2
• Molecular Mass: 460.5431632
• Monoisotopic Mass: 460.22745441
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCc1ccccc1
• InChI: InChI=1S/C27H29FN4O2/c28-24-6-8-25(9-7-24)31-27(34)23-16-22(18-32(19-23)17-21-10-13-29-14-11-21)26(33)30-15-12-20-4-2-1-3-5-20/h1-11,13-14,22-23H,12,15-19H2,(H,30,33)(H,31,34)/t22-,23+/m0/s1
• InChIKey: IAYNOFKDQSLDCD-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33877727
• LogD (pH = 7.4): 2.067534
• Log P: 3.3115118
• Molar Refractivity: 131.3378 cm^3
• Polarizability: 49.883553 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.33
• LOG S: -4.93
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8