N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 693570
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN4OS/c1-3-20-18-21-13(2)16(25-18)17(24)23-9-7-22(8-10-23)12-14-5-4-6-15(19)11-14/h4-6,11H,3,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: LCSSDXFUASIRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-methyl-1,3-thiazol-2-amine
• Synonyms: N-ethyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Log P: 2.4219713
• Molar Refractivity: 99.8086 cm^3
• Polarizability: 36.823853 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.340708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.93547
• LogD (pH = 7.4): 2.4108176

供应商提供(Chembridge)

• Log P: 1.29
• LOG S: -2.94
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1