1-(4-methoxyphenyl)-3-methyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 832828
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(c(nns1)C(C)C)CN1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1snnc1C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)17-16(25-20-19-17)11-21-9-10-22(18(23)13(21)3)14-5-7-15(24-4)8-6-14/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: UTCADITXUWCLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-methyl-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• Synonyms: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.566023
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8578777
• LogD (pH = 7.4): 3.0240424
• Log P: 3.026631
• Molar Refractivity: 98.9416 cm^3
• Polarizability: 37.868664 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -4.25
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5