N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 316721
• Molecular Formular: C20H27FN4OS
• Molecular Mass: 390.5179832
• Monoisotopic Mass: 390.18896072
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(nns1)C
• Canonical SMILES: CCN(C(=O)c1snnc1C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN4OS/c1-3-25(20(26)19-15(2)22-23-27-19)14-17-7-5-10-24(13-17)11-9-16-6-4-8-18(21)12-16/h4,6,8,12,17H,3,5,7,9-11,13-14H2,1-2H3
• InChIKey: WXFSCJANBQFALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28462845
• LogD (pH = 7.4): 2.0347347
• Log P: 3.1653934
• Molar Refractivity: 108.1063 cm^3
• Polarizability: 40.287964 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: 2.33
• LOG S: -3.36
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6