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

• ChemBase ID: 755358
• Molecular Formular: C22H22N4O3S
• Molecular Mass: 422.50008
• Monoisotopic Mass: 422.14126158
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)NCc4ncccc4)ccc3)CC2)ncsc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1cscn1)NCc1ccccn1
• InChI: InChI=1S/C22H22N4O3S/c27-21(24-13-17-5-1-2-9-23-17)16-4-3-6-19(12-16)29-18-7-10-26(11-8-18)22(28)20-14-30-15-25-20/h1-6,9,12,14-15,18H,7-8,10-11,13H2,(H,24,27)
• InChIKey: VXZFHQUKUJHDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6127113
• LogD (pH = 7.4): 1.6304502
• Log P: 1.6306815
• Molar Refractivity: 113.659 cm^3
• Polarizability: 43.106274 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -5.51
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6