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

• ChemBase编号: 604986
• 分子式: C18H28N2OS2
• 平均质量: 352.55772
• 单一同位素质量: 352.16430553
• SMILES: s1c(ccc1CN1CCN(C2CCSCC2)CC1)C1OCCC1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H28N2OS2/c1-2-17(21-11-1)18-4-3-16(23-18)14-19-7-9-20(10-8-19)15-5-12-22-13-6-15/h3-4,15,17H,1-2,5-14H2
• InChIKey: MWOMPCSSWKDZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.089930095
• LogD (pH = 7.4): 1.8336378
• Log P: 3.0010846
• 摩尔折射率: 100.5562 cm^3
• 极化性: 39.37697 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.17
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4