N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 829435
• Molecular Formular: C19H25FN4OS
• Molecular Mass: 376.4914032
• Monoisotopic Mass: 376.17331066
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)nsnc1
• Canonical SMILES: CCN(C(=O)c1nsnc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4OS/c1-2-24(19(25)18-12-21-26-22-18)14-16-6-4-9-23(13-16)10-8-15-5-3-7-17(20)11-15/h3,5,7,11-12,16H,2,4,6,8-10,13-14H2,1H3
• InChIKey: ZINFWEKDWSGPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20444846
• LogD (pH = 7.4): 1.9554154
• Log P: 3.081148
• Molar Refractivity: 103.8369 cm^3
• Polarizability: 38.54321 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.12
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6