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

• ChemBase编号: 596798
• 分子式: C18H25N3OS2
• 平均质量: 363.5406
• 单一同位素质量: 363.14390444
• SMILES: n1c(csc1C)CN1CCN(Cc2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H25N3OS2/c1-14-19-15(13-23-14)11-20-6-8-21(9-7-20)12-16-4-5-18(24-16)17-3-2-10-22-17/h4-5,13,17H,2-3,6-12H2,1H3
• InChIKey: XZWSHMLGZOGTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87085086
• LogD (pH = 7.4): 2.4505525
• Log P: 2.7362268
• 摩尔折射率: 99.8426 cm^3
• 极化性: 38.813244 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.67
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5