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

• ChemBase ID: 863457
• Molecular Formular: C27H29FN4O3
• Molecular Mass: 476.5425632
• Monoisotopic Mass: 476.22236903
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCOc1ccccc1
• InChI: InChI=1S/C27H29FN4O3/c28-23-6-8-24(9-7-23)31-27(34)22-16-21(18-32(19-22)17-20-10-12-29-13-11-20)26(33)30-14-15-35-25-4-2-1-3-5-25/h1-13,21-22H,14-19H2,(H,30,33)(H,31,34)/t21-,22+/m0/s1
• InChIKey: OWFOVOASCFCHND-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.030307151
• LogD (pH = 7.4): 1.6984496
• Log P: 2.9424272
• Molar Refractivity: 132.5224 cm^3
• Polarizability: 50.571262 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.46
• LOG S: -4.39
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9