1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(oxolan-2-ylmethyl)piperazine

• ChemBase ID: 631444
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(ncc(s1)CN1CCN(CC2OCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H27N3OS/c1-16-5-2-3-7-19(16)20-21-13-18(25-20)15-23-10-8-22(9-11-23)14-17-6-4-12-24-17/h2-3,5,7,13,17H,4,6,8-12,14-15H2,1H3
• InChIKey: JWQVWVXBTRVDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(oxolan-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(oxolan-2-ylmethyl)piperazine
• Synonyms: 1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-4-(tetrahydrofuran-2-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.301858
• LogD (pH = 7.4): 3.0150163
• Log P: 3.509775
• Molar Refractivity: 114.0408 cm^3
• Polarizability: 40.8519 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -3.71
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5