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

• ChemBase ID: 748988
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: [C@H]1(C(=O)NC2CCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NC1CCCC1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN3O2/c1-15(2)12-26-13-16(21(27)24-19-5-3-4-6-19)11-17(14-26)22(28)25-20-9-7-18(23)8-10-20/h7-10,15-17,19H,3-6,11-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,17+/m0/s1
• InChIKey: AYHBJPPGFYCHMU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.048053052
• LogD (pH = 7.4): 1.0131093
• Log P: 3.3905818
• Molar Refractivity: 109.6719 cm^3
• Polarizability: 41.928726 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.97
• LOG S: -4.74
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5