N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 513833
• Molecular Formular: C20H23F3N2OS
• Molecular Mass: 396.4696296
• Monoisotopic Mass: 396.14831903
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3sc(cc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2OS/c1-14-7-8-18(27-14)13-25-9-3-4-15(12-25)11-24-19(26)16-5-2-6-17(10-16)20(21,22)23/h2,5-8,10,15H,3-4,9,11-13H2,1H3,(H,24,26)
• InChIKey: WYSQRJXQAMIILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-({1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5194798
• LogD (pH = 7.4): 3.0962143
• Log P: 4.7375894
• Molar Refractivity: 102.7359 cm^3
• Polarizability: 37.89371 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.71
• LOG S: -6.01
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5