1-(2-phenoxyethyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazine

• ChemBase ID: 518797
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-2-6-16-17(25-20-19-16)18(23)22-11-9-21(10-12-22)13-14-24-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3
• InChIKey: YHKDKUBTKVWRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2810442
• LogD (pH = 7.4): 2.749183
• Log P: 2.760059
• Molar Refractivity: 99.4336 cm^3
• Polarizability: 37.69162 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.76
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7