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

• ChemBase ID: 696988
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2nc(ccc2)C)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-6-8-18(9-7-14)25-21(27)17-10-16(11-22-12-17)20(26)23-13-19-5-3-4-15(2)24-19/h3-9,16-17,22H,10-13H2,1-2H3,(H,23,26)(H,25,27)/t16-,17+/m1/s1
• InChIKey: SPJUIIUBBPUJQX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941369
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6224841
• LogD (pH = 7.4): -0.06107792
• Log P: 1.4988911
• Molar Refractivity: 105.5696 cm^3
• Polarizability: 40.48543 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.12
• LOG S: -1.53
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5