(3R,5S)-N3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase ID: 793836
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c(onc1C)C)CNC(=O)[C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-11-4-5-16(9-21-11)23-19(26)15-6-14(7-20-8-15)18(25)22-10-17-12(2)24-27-13(17)3/h4-5,9,14-15,20H,6-8,10H2,1-3H3,(H,22,25)(H,23,26)/t14-,15+/m1/s1
• InChIKey: MFENSFLOVLAXBV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.818523
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5499861
• LogD (pH = 7.4): -1.9609531
• Log P: -0.4005253
• Molar Refractivity: 102.2338 cm^3
• Polarizability: 38.272903 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.11
• LOG S: -3.31
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5