(3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzyl-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 648295
• Molecular Formular: C28H28FN3O4
• Molecular Mass: 489.5380232
• Monoisotopic Mass: 489.20638461
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28FN3O4/c29-23-7-9-24(10-8-23)31-28(34)22-13-21(16-32(17-22)15-19-4-2-1-3-5-19)27(33)30-14-20-6-11-25-26(12-20)36-18-35-25/h1-12,21-22H,13-18H2,(H,30,33)(H,31,34)/t21-,22+/m0/s1
• InChIKey: PGKGQFPBTSTDRO-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzyl-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzyl-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59419084
• LogD (pH = 7.4): 2.1111062
• Log P: 3.8637564
• Molar Refractivity: 134.5066 cm^3
• Polarizability: 51.418003 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.13
• LOG S: -4.45
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7