N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase ID: 457728
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H16N6O2/c17-10-12-2-3-13(11-20-12)21-16(23)22-8-4-14(5-9-22)24-15-18-6-1-7-19-15/h1-3,6-7,11,14H,4-5,8-9H2,(H,21,23)
• InChIKey: NDYYHGUDKMKGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• Synonyms: N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7565117
• LogD (pH = 7.4): 0.75651366
• Log P: 0.7565237
• Molar Refractivity: 87.1783 cm^3
• Polarizability: 32.462074 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.44
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3