N-(2-methoxyethyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 460241
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H30N2O2S/c1-23-14-11-20-19(22)8-5-16-9-12-21(13-10-16)15-17-3-6-18(24-2)7-4-17/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,20,22)
• InChIKey: XPOMSZJLLZGMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(2-methoxyethyl)-3-{1-[4-(methylthio)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.859144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44758606
• LogD (pH = 7.4): 1.2387551
• Log P: 2.6188984
• Molar Refractivity: 102.68 cm^3
• Polarizability: 40.008133 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: 2.77
• LOG S: -3.24
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7