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

• ChemBase ID: 619715
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: n1c(scc1)CN1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nccs1)NCc1cccnc1
• InChI: InChI=1S/C22H24N4O2S/c27-22(25-15-17-3-2-8-23-14-17)18-4-1-5-20(13-18)28-19-6-10-26(11-7-19)16-21-24-9-12-29-21/h1-5,8-9,12-14,19H,6-7,10-11,15-16H2,(H,25,27)
• InChIKey: VWYQTUQPOXENSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49100417
• LogD (pH = 7.4): 1.7820728
• Log P: 1.87993
• Molar Refractivity: 113.5511 cm^3
• Polarizability: 43.589897 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: -4.24
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7