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

• ChemBase ID: 332345
• Molecular Formular: C24H30FN3O2
• Molecular Mass: 411.5123032
• Monoisotopic Mass: 411.23220544
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCC)CN(C1)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O2/c1-2-3-13-26-23(29)19-14-20(24(30)27-22-11-9-21(25)10-12-22)17-28(16-19)15-18-7-5-4-6-8-18/h4-12,19-20H,2-3,13-17H2,1H3,(H,26,29)(H,27,30)/t19-,20+/m0/s1
• InChIKey: OHYBQFRJUFKKAJ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5769577
• LogD (pH = 7.4): 2.1024806
• Log P: 3.839949
• Molar Refractivity: 118.0007 cm^3
• Polarizability: 44.872524 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: 5.32
• LOG S: -4.51
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6