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

• ChemBase ID: 616084
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1c(noc1C)CN(C(=O)[C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-4-5-15(9-20-11)22-17(25)13-6-14(8-19-7-13)18(26)24(3)10-16-21-12(2)27-23-16/h4-5,9,13-14,19H,6-8,10H2,1-3H3,(H,22,25)/t13-,14+/m0/s1
• InChIKey: ZJEKZRNTAJCYNR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82407
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4794114
• LogD (pH = 7.4): -1.8173398
• Log P: -0.25500506
• Molar Refractivity: 100.5148 cm^3
• Polarizability: 37.50917 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.47
• LOG S: -2.82
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 5