(3S,5R)-1-benzyl-N3-[3-(dimethylamino)propyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 719329
• Molecular Formular: C25H33FN4O2
• Molecular Mass: 440.5535232
• Monoisotopic Mass: 440.25875454
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCN(C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C25H33FN4O2/c1-29(2)14-6-13-27-24(31)20-15-21(25(32)28-23-11-9-22(26)10-12-23)18-30(17-20)16-19-7-4-3-5-8-19/h3-5,7-12,20-21H,6,13-18H2,1-2H3,(H,27,31)(H,28,32)/t20-,21+/m0/s1
• InChIKey: AOGMLRAERAKUTJ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9921894
• LogD (pH = 7.4): -1.0354675
• Log P: 2.5946543
• Molar Refractivity: 127.0116 cm^3
• Polarizability: 48.240803 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.6
• LOG S: -3.2
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8