N-(pyridin-2-ylmethyl)-3-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 532040
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1)Cn1cncn1
• InChI: InChI=1S/C22H24N6O3/c29-21(14-28-16-23-15-26-28)27-10-7-19(8-11-27)31-20-6-3-4-17(12-20)22(30)25-13-18-5-1-2-9-24-18/h1-6,9,12,15-16,19H,7-8,10-11,13-14H2,(H,25,30)
• InChIKey: MIUJKJRNYHOTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-3-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-3-({1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-(2-pyridinylmethyl)-3-{[1-(1H-1,2,4-triazol-1-ylacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12960482
• LogD (pH = 7.4): 0.14754534
• Log P: 0.14777921
• Molar Refractivity: 125.7285 cm^3
• Polarizability: 43.297623 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.4
• LOG S: -4.2
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7