(3R,5S)-N3-[(1-ethyl-1H-imidazol-5-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase ID: 783099
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2n(cnc2)CC)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: CCn1cncc1CNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H26N6O2/c1-3-25-12-21-10-17(25)11-23-18(26)14-6-15(8-20-7-14)19(27)24-16-5-4-13(2)22-9-16/h4-5,9-10,12,14-15,20H,3,6-8,11H2,1-2H3,(H,23,26)(H,24,27)/t14-,15+/m1/s1
• InChIKey: XMDUSUFSMCTKOU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-[(1-ethyl-1H-imidazol-5-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-[(3-ethylimidazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.821322
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3395295
• LogD (pH = 7.4): -2.30723
• Log P: -0.71398705
• Molar Refractivity: 103.5282 cm^3
• Polarizability: 39.157658 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: -2.72
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6