N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thiophene-3-carboxamide

• ChemBase ID: 640849
• Molecular Formular: C21H25F3N2OS
• Molecular Mass: 410.4962096
• Monoisotopic Mass: 410.16396909
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)cscc1
• Canonical SMILES: CN(C(=O)c1cscc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2OS/c1-25(20(27)18-8-11-28-15-18)13-17-5-3-9-26(14-17)10-7-16-4-2-6-19(12-16)21(22,23)24/h2,4,6,8,11-12,15,17H,3,5,7,9-10,13-14H2,1H3
• InChIKey: JJILXKQEWAVFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thiophene-3-carboxamide
• Synonyms: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2778256
• LogD (pH = 7.4): 2.8777387
• Log P: 4.4716268
• Molar Refractivity: 107.5472 cm^3
• Polarizability: 39.734238 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.87
• LOG S: -5.38
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6