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

• ChemBase ID: 508593
• Molecular Formular: C23H30N2O2S
• Molecular Mass: 398.5615
• Monoisotopic Mass: 398.20279921
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCSC
• Canonical SMILES: CSCCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2S/c1-28-18-14-24-23(26)20-7-9-21(10-8-20)27-22-12-16-25(17-13-22)15-11-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3,(H,24,26)
• InChIKey: BXFPDDFBIBQBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.87
• LOG S: -5.69
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 118.4409 cm^3
• Polarizability: 45.636776 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.052965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6081221
• LogD (pH = 7.4): 2.2677655
• Log P: 3.7222004