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

• ChemBase ID: 781591
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: n1c(scc1)CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nccs1)NCc1ccccc1
• InChI: InChI=1S/C23H25N3O2S/c27-23(25-16-18-5-2-1-3-6-18)19-7-4-8-21(15-19)28-20-9-12-26(13-10-20)17-22-24-11-14-29-22/h1-8,11,14-15,20H,9-10,12-13,16-17H2,(H,25,27)
• InChIKey: XJTLQLLSSTXFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7812023
• LogD (pH = 7.4): 3.0007584
• Log P: 3.0976026
• Molar Refractivity: 115.708 cm^3
• Polarizability: 44.483265 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -5.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7