(3R,5S)-N3-ethyl-N5-(4-methylphenyl)-N3-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 619853
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O2/c1-3-26(15-17-8-10-23-11-9-17)22(28)19-12-18(13-24-14-19)21(27)25-20-6-4-16(2)5-7-20/h4-11,18-19,24H,3,12-15H2,1-2H3,(H,25,27)/t18-,19+/m0/s1
• InChIKey: RVLPXDDVKSOCLX-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-ethyl-N5-(4-methylphenyl)-N3-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-ethyl-N5-(4-methylphenyl)-N3-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-ethyl-N'-(4-methylphenyl)-N-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2779088
• LogD (pH = 7.4): 0.30648577
• Log P: 1.866533
• Molar Refractivity: 111.1456 cm^3
• Polarizability: 42.402843 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -1.94
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6