(3S,5R)-N3-(4-methylphenyl)-N5-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,5-dicarboxamide

• ChemBase ID: 856351
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2ccc(SC)cc2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O2S/c1-15-3-7-19(8-4-15)25-22(27)18-11-17(13-23-14-18)21(26)24-12-16-5-9-20(28-2)10-6-16/h3-10,17-18,23H,11-14H2,1-2H3,(H,24,26)(H,25,27)/t17-,18+/m1/s1
• InChIKey: RWAMWFZAJTXKFO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-(4-methylphenyl)-N5-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-(4-methylphenyl)-N5-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,5-dicarboxamide
• Synonyms: (3S*,5R*)-N-(4-methylphenyl)-N'-[4-(methylthio)benzyl]piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.09696658
• LogD (pH = 7.4): 1.573174
• Log P: 3.1319387
• Molar Refractivity: 116.4161 cm^3
• Polarizability: 44.504986 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -4.35
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6