N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 648020
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(cnnc1)c1ccc(C(=O)NC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-20(16-4-6-19(7-5-16)26-14-22-23-15-26)24-17-8-11-25(12-9-17)13-18-3-1-2-10-21-18/h1-7,10,14-15,17H,8-9,11-13H2,(H,24,27)
• InChIKey: XROIIPCWKMXOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2318445
• LogD (pH = 7.4): 0.25466096
• Log P: 0.46535373
• Molar Refractivity: 115.5823 cm^3
• Polarizability: 39.904835 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -1.87
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5