1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 642820
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(n(cnn1)C)CN1C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nncn1C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-26-15-23-25-20(26)14-27-12-3-2-6-19(27)21(28)24-16-7-9-17(10-8-16)29-18-5-4-11-22-13-18/h4-5,7-11,13,15,19H,2-3,6,12,14H2,1H3,(H,24,28)
• InChIKey: WIBWMIRVKRZDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0868795
• LogD (pH = 7.4): 1.3847853
• Log P: 1.3897858
• Molar Refractivity: 112.3285 cm^3
• Polarizability: 41.93641 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -3.54
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6