4-(2-methoxyphenyl)-2-methyl-1-(4-methyl-1,3-thiazol-2-yl)piperazine

• ChemBase ID: 392788
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(N2C(CN(c3c(OC)cccc3)CC2)C)nc(cs1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1scc(n1)C
• InChI: InChI=1S/C16H21N3OS/c1-12-11-21-16(17-12)19-9-8-18(10-13(19)2)14-6-4-5-7-15(14)20-3/h4-7,11,13H,8-10H2,1-3H3
• InChIKey: KCHRDJVANIOPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-2-methyl-1-(4-methyl-1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 4-(2-methoxyphenyl)-2-methyl-1-(4-methyl-1,3-thiazol-2-yl)piperazine
• Synonyms: 4-(2-methoxyphenyl)-2-methyl-1-(4-methyl-1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.551345
• LogD (pH = 7.4): 3.5528274
• Log P: 3.5528462
• Molar Refractivity: 87.1904 cm^3
• Polarizability: 32.724937 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.47
• LOG S: -5.41
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3