N-(pyridin-2-ylmethyl)-3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 640393
• Molecular Formular: C21H21N5O3S
• Molecular Mass: 423.48814
• Monoisotopic Mass: 423.13651056
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)NCc4ncccc4)ccc3)CC2)nsnc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1nsnc1)NCc1ccccn1
• InChI: InChI=1S/C21H21N5O3S/c27-20(23-13-16-5-1-2-9-22-16)15-4-3-6-18(12-15)29-17-7-10-26(11-8-17)21(28)19-14-24-30-25-19/h1-6,9,12,14,17H,7-8,10-11,13H2,(H,23,27)
• InChIKey: XFVWMWQEXLRAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-pyridinylmethyl)-3-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3363706
• LogD (pH = 7.4): 1.354109
• Log P: 1.3543403
• Molar Refractivity: 113.2268 cm^3
• Polarizability: 42.302807 Å^3
• Polar Surface Area: 97.31 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: 1.14
• LOG S: -4.95
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6