N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase ID: 695174
• Molecular Formular: C19H29FN2OS
• Molecular Mass: 352.5097632
• Monoisotopic Mass: 352.19846278
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C19H29FN2OS/c1-3-22(19(23)15-24-2)14-17-7-5-10-21(13-17)11-9-16-6-4-8-18(20)12-16/h4,6,8,12,17H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: DBQAGARXMAPYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.097856335
• LogD (pH = 7.4): 1.8224626
• Log P: 3.0722463
• Molar Refractivity: 101.2424 cm^3
• Polarizability: 38.909855 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.37
• LOG S: -3.34
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6