N-[2-(methylsulfanyl)ethyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 679496
• Molecular Formular: C23H30N2O2S
• Molecular Mass: 398.5615
• Monoisotopic Mass: 398.20279921
• SMILES: C(=O)(c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1)NCCSC
• Canonical SMILES: CSCCNC(=O)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2S/c1-28-17-13-24-23(26)20-8-5-9-22(18-20)27-21-11-15-25(16-12-21)14-10-19-6-3-2-4-7-19/h2-9,18,21H,10-17H2,1H3,(H,24,26)
• InChIKey: BGPPJICYVGUAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)ethyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)ethyl]-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(methylthio)ethyl]-3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.590431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6230883
• LogD (pH = 7.4): 2.291735
• Log P: 3.7222004
• Molar Refractivity: 118.4409 cm^3
• Polarizability: 45.6374 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8