3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 860192
• Molecular Formular: C22H25FN4OS
• Molecular Mass: 412.5235032
• Monoisotopic Mass: 412.17331066
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H25FN4OS/c23-19-5-1-17(2-6-19)14-24-22(28)8-4-16-9-11-27(12-10-16)15-18-3-7-20-21(13-18)26-29-25-20/h1-3,5-7,13,16H,4,8-12,14-15H2,(H,24,28)
• InChIKey: XSRIUYDFDQIBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3821738
• LogD (pH = 7.4): 3.156013
• Log P: 4.048461
• Molar Refractivity: 114.189 cm^3
• Polarizability: 44.451534 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -4.6
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7