3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide

• ChemBase ID: 740012
• Molecular Formular: C21H23FN4OS
• Molecular Mass: 398.4969232
• Monoisotopic Mass: 398.1576606
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H23FN4OS/c22-17-5-1-2-6-18(17)23-21(27)10-8-15-4-3-11-26(13-15)14-16-7-9-19-20(12-16)25-28-24-19/h1-2,5-7,9,12,15H,3-4,8,10-11,13-14H2,(H,23,27)
• InChIKey: MCOOELBFXSTYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8884695
• LogD (pH = 7.4): 3.658628
• Log P: 4.41951
• Molar Refractivity: 111.0578 cm^3
• Polarizability: 42.60364 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -4.82
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6