N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)benzamide

• ChemBase ID: 418298
• Molecular Formular: C24H32N2O2S
• Molecular Mass: 412.58808
• Monoisotopic Mass: 412.21844927
• SMILES: C(=O)(c1c(SC)cccc1)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: CSc1ccccc1C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H32N2O2S/c1-25-15-12-20(13-16-25)18-26(17-14-19-8-10-21(28-2)11-9-19)24(27)22-6-4-5-7-23(22)29-3/h4-11,20H,12-18H2,1-3H3
• InChIKey: GYXIBSJHPJTKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(methylsulfanyl)benzamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0655003
• LogD (pH = 7.4): 2.680048
• Log P: 4.2423253
• Molar Refractivity: 123.7886 cm^3
• Polarizability: 47.545452 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -3.79
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6