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

• ChemBase ID: 503427
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: c1(N2CCC(CC2)Oc2ccc(C(=O)NCc3ccncc3)cc2)nccs1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)c1nccs1)NCc1ccncc1
• InChI: InChI=1S/C21H22N4O2S/c26-20(24-15-16-5-9-22-10-6-16)17-1-3-18(4-2-17)27-19-7-12-25(13-8-19)21-23-11-14-28-21/h1-6,9-11,14,19H,7-8,12-13,15H2,(H,24,26)
• InChIKey: PIFTZYOHFWRESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-4-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-4-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(pyridin-4-ylmethyl)-4-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5461812
• LogD (pH = 7.4): 2.656017
• Log P: 2.6576607
• Molar Refractivity: 109.5833 cm^3
• Polarizability: 41.361412 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -2.47
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6