(3S,5R)-N1,3-bis[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 517780
• Molecular Formular: C31H36FN3O6
• Molecular Mass: 565.6324432
• Monoisotopic Mass: 565.25881411
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(Cc3ccc(c(c3)OC)OC)C[C@@H](C2)C(=O)Nc2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C31H36FN3O6/c1-38-26-11-5-20(13-28(26)40-3)16-33-30(36)22-15-23(31(37)34-25-9-7-24(32)8-10-25)19-35(18-22)17-21-6-12-27(39-2)29(14-21)41-4/h5-14,22-23H,15-19H2,1-4H3,(H,33,36)(H,34,37)/t22-,23+/m0/s1
• InChIKey: FPTPYQLXXHVKEV-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N1,3-bis[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N1,3-bis[(3,4-dimethoxyphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N,1-bis(3,4-dimethoxybenzyl)-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067173
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.69910413
• LogD (pH = 7.4): 2.442271
• Log P: 3.609838
• Molar Refractivity: 154.5925 cm^3
• Polarizability: 59.046394 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.88
• LOG S: -3.68
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 7