(3R,5S)-N3-[2-(4-methylphenyl)ethyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase ID: 494346
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2ccc(cc2)C)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-3-6-17(7-4-15)9-10-24-21(27)18-11-19(13-23-12-18)22(28)26-20-8-5-16(2)25-14-20/h3-8,14,18-19,23H,9-13H2,1-2H3,(H,24,27)(H,26,28)/t18-,19+/m1/s1
• InChIKey: RUDFNLZRMHRXCD-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-[2-(4-methylphenyl)ethyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-[2-(4-methylphenyl)ethyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-[2-(4-methylphenyl)ethyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823212
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4433408
• LogD (pH = 7.4): 0.14564535
• Log P: 1.7060804
• Molar Refractivity: 110.8468 cm^3
• Polarizability: 42.329884 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.17
• LOG S: -3.83
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6