1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase ID: 521437
• Molecular Formular: C16H19F3N4O2S
• Molecular Mass: 388.4078696
• Monoisotopic Mass: 388.11808153
• SMILES: c1(sc(nn1)N1CCN(CC1)CCOc1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)OCCN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2S/c1-24-12-2-4-13(5-3-12)25-11-10-22-6-8-23(9-7-22)15-21-20-14(26-15)16(17,18)19/h2-5H,6-11H2,1H3
• InChIKey: YFIBYGVBGZPEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC Traditional name: 1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• Synonyms: 1-[2-(4-methoxyphenoxy)ethyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.027103
• LogD (pH = 7.4): 3.0697987
• Log P: 3.129477
• Molar Refractivity: 93.8075 cm^3
• Polarizability: 34.277573 Å^3
• Polar Surface Area: 50.72 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: 2.45
• LOG S: -3.11
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6