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

• ChemBase ID: 466845
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)nsnc1
• Canonical SMILES: CN(C(=O)c1nsnc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H23FN4OS/c1-22(18(24)17-11-20-25-21-17)12-14-5-4-9-23(13-14)10-8-15-6-2-3-7-16(15)19/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3
• InChIKey: YPODPTQGVUMUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16644123
• LogD (pH = 7.4): 1.5814632
• Log P: 2.72434
• Molar Refractivity: 99.0883 cm^3
• Polarizability: 36.711815 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.64
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6