N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 702160
• Molecular Formular: C19H18FN5OS
• Molecular Mass: 383.4425232
• Monoisotopic Mass: 383.12160944
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1sc(nn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(s1)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H18FN5OS/c20-15-8-6-13(7-9-15)17-23-24-18(27-17)22-19(26)25-11-2-1-5-16(25)14-4-3-10-21-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,22,24,26)
• InChIKey: CXZPPIURPCQWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.262153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2999024
• LogD (pH = 7.4): 3.3669462
• Log P: 3.368465
• Molar Refractivity: 113.7815 cm^3
• Polarizability: 38.57187 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.04
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3