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

• ChemBase ID: 475332
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: n1c(scc1)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nccs1)NCc1ccncc1
• InChI: InChI=1S/C22H24N4O2S/c27-22(25-15-17-5-9-23-10-6-17)18-1-3-19(4-2-18)28-20-7-12-26(13-8-20)16-21-24-11-14-29-21/h1-6,9-11,14,20H,7-8,12-13,15-16H2,(H,25,27)
• InChIKey: VJDZQYFWDMQPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43130824
• LogD (pH = 7.4): 1.7766025
• Log P: 1.87993
• Molar Refractivity: 113.5511 cm^3
• Polarizability: 43.58904 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -4.42
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7