N-{[3-(methylsulfanyl)phenyl]methyl}-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 416882
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: C(=O)(NCc1cc(SC)ccc1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H29N3O2S/c1-32-25-7-4-5-20(17-25)18-28-26(30)21-8-10-23(11-9-21)31-24-12-15-29(16-13-24)19-22-6-2-3-14-27-22/h2-11,14,17,24H,12-13,15-16,18-19H2,1H3,(H,28,30)
• InChIKey: UYUYTEGUHIZJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-{[3-(methylsulfanyl)phenyl]methyl}-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(methylthio)benzyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1953487
• LogD (pH = 7.4): 3.6604633
• Log P: 3.8576598
• Molar Refractivity: 131.2524 cm^3
• Polarizability: 50.70299 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.99
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7