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

• ChemBase ID: 392246
• 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)NCc2c3c(ccc2)cccc3)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C28H32FN3O2/c1-19(2)16-32-17-22(14-23(18-32)28(34)31-25-12-10-24(29)11-13-25)27(33)30-15-21-8-5-7-20-6-3-4-9-26(20)21/h3-13,19,22-23H,14-18H2,1-2H3,(H,30,33)(H,31,34)/t22-,23+/m0/s1
• InChIKey: ISFCJFNUDYPCSH-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3028092
• LogD (pH = 7.4): 2.3113697
• Log P: 4.74983
• Molar Refractivity: 134.3215 cm^3
• Polarizability: 52.381317 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: 6.51
• LOG S: -5.82
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6