N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide

• ChemBase ID: 835774
• Molecular Formular: C26H27FN4OS2
• Molecular Mass: 494.6471832
• Monoisotopic Mass: 494.16103172
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C26H27FN4OS2/c1-30(26(32)25-7-4-14-33-25)24(16-20-5-2-3-6-21(20)27)19-10-12-31(13-11-19)17-18-8-9-22-23(15-18)29-34-28-22/h2-9,14-15,19,24H,10-13,16-17H2,1H3
• InChIKey: QGNRYGFQGMUAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• Synonyms: N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4016025
• LogD (pH = 7.4): 5.1486
• Log P: 5.755232
• Molar Refractivity: 136.438 cm^3
• Polarizability: 52.502785 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -4.95
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7